User Information

• Synonyms (0)
• Vendors (0)
• Annotations (2)
• Representations (2)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (11)

ZINC32007499

• 32007499

Physical Representations

Activity (Go SEA)

• 32012095
  

  Analogs

  37872557

  

  37872558

  

  32006337

  

  Popular Name: (2R)-1-amino-3-(2,4,6-trimethylanilino)propan-2-ol (2R)-1-amino-3-(2,4,6-trimethyla…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 23458942
    • 39242173

  • SureChEMBL

    • SCHEMBL11368963

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	0.22	1.2	-51.01	5	3	1	60	209.313	4	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.22	0.81	-5.11	4	3	0	58	208.305	4	↓ MOL2 SDF SMILES Flexibase

  More about ZINC32012095
• 32014379
  

  Analogs

  37875351

  

  37875352

  

  37877310

  

  37877311

  

  32006337

  

  Popular Name: (2R)-1-amino-3-(4-tert-butylanilino)propan-2-ol (2R)-1-amino-3-(4-tert-butylanil…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 39245560

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.66	1.51	-51.75	5	3	1	60	223.34	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	1.66	1.12	-5.42	4	3	0	58	222.332	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC32014379
• 37872332
  

  Analogs

  49805575

  

  49805576

  

  19685176

  

  Popular Name: (2R)-1-(dimethylamino)-3-(3-ethynylanilino)propan-2-ol (2R)-1-(dimethylamino)-3-(3-ethy…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 60903080

  • Enamine BB Make on Demand

    • BBV-32192244

  • UORSY BB Make-on-demand

    • BBV-32192244

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	0.92	4.17	-40.91	3	3	1	37	219.308	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.92	1.64	-6.22	2	3	0	35	218.3	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC37872332
• 37872333
  

  Analogs

  49805575

  

  49805576

  

  19685176

  

  Popular Name: (2S)-1-(dimethylamino)-3-(3-ethynylanilino)propan-2-ol (2S)-1-(dimethylamino)-3-(3-ethy…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 60903080

  • Enamine BB Make on Demand

    • BBV-32192244

  • UORSY BB Make-on-demand

    • BBV-32192244

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	0.92	4.19	-40.86	3	3	1	37	219.308	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.92	1.65	-6.13	2	3	0	35	218.3	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC37872333
• 37872463
  

  Analogs

  32007498

  

  32007499

  

  Popular Name: (2S)-1-(dimethylamino)-3-(3-methylanilino)propan-2-ol (2S)-1-(dimethylamino)-3-(3-meth…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 60902656

  • Enamine BB Make on Demand

    • BBV-32192326

  • UORSY BB Make-on-demand

    • BBV-32192326

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.61	3.69	-37.77	3	3	1	37	209.313	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	1.61	1.11	-3.93	2	3	0	35	208.305	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC37872463
• 37872464
  

  Analogs

  32007498

  

  32007499

  

  Popular Name: (2R)-1-(dimethylamino)-3-(3-methylanilino)propan-2-ol (2R)-1-(dimethylamino)-3-(3-meth…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 60902656

  • Enamine BB Make on Demand

    • BBV-32192326

  • UORSY BB Make-on-demand

    • BBV-32192326

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.61	3.64	-37.89	3	3	1	37	209.313	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	1.61	1.14	-4.01	2	3	0	35	208.305	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC37872464
• 1577180
  

  Analogs

  32006333

  

  32006335

  

  32007341

  

  32007343

  

  32007344

  

  Popular Name: 2-m-Tolylamino-ethanol 2-m-Tolylamino-ethanol

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Vitas-M

    • STL289852

  • Vitas-M BB

    • BBL022936

  • eMolecules

    • 37435579

  • Molport

    • MolPort-002-462-008

  • BioSynth

    • W-108872

  And 20 More

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.59	-2.95	-4.77	2	2	0	32	151.209	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC01577180
• 1507430
  

  Analogs

  32006333

  

  32006335

  

  32007343

  

  32007344

  

  32007361

  

  Popular Name: (2R,3S)-1,4-bis(m-toluidino)butane-2,3-diol (2R,3S)-1,4-bis(m-toluidino)buta…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Innovapharm Make-on-Demand

    • VT-00038515

  • ChemDB

    • 5613089

  • PubChem

    • 577691
    • 6989992

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	2.84	2.67	-9.89	4	4	0	65	300.402	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC01507430
• 1507431
  

  Analogs

  32006333

  

  32006335

  

  32007343

  

  32007344

  

  32007361

  

  Popular Name: (2R,3R)-1,4-bis(m-toluidino)butane-2,3-diol (2R,3R)-1,4-bis(m-toluidino)buta…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Innovapharm Make-on-Demand

    • VT-00038515

  • ChemDB

    • 5613089

  • PubChem

    • 577691
    • 6989993

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	2.84	-6.27	-6.32	4	4	0	64	300.402	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC01507431
• 1507433
  

  Analogs

  32006333

  

  32006335

  

  32007343

  

  32007344

  

  32007361

  

  Popular Name: (2S,3S)-1,4-bis(m-toluidino)butane-2,3-diol (2S,3S)-1,4-bis(m-toluidino)buta…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Innovapharm Make-on-Demand

    • VT-00038515

  • ChemDB

    • 5613089

  • PubChem

    • 577691
    • 6989994

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	2.84	-6.09	-6.17	4	4	0	64	300.402	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC01507433
• 2506788
  

  Analogs

  21809834

  

  21809836

  

  21814476

  

  32006333

  

  32006335

  

  Popular Name: N-(3-Methylphenyl)-N-propylamine N-(3-Methylphenyl)-N-propylamine

  Find On: PubMed — Wikipedia — Google

  Vendors

  • AK Scientific

    • 4247AD

  • Alinda Building Blocks

    • ALBB-007151

  • ChemDiv BuildingBlocks

    • BB01-8198

  • Chemstep

    • 898

  • Fluorochem

    • 367028

  And 23 More

  Draw Identity 99% 90% 80% 70%

  Physical Representations

  Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	3.10	0.02	-2.35	1	1	0	12	149.237	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC02506788