User Information

• Synonyms (0)
• Vendors (1)
• Annotations (1)
• Representations (3)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (6)

ZINC36790185

• 36790185

Physical Representations

Activity (Go SEA)

• 38638674
  

  Analogs

  38638675

  

  38809051

  

  38809054

  

  39957457

  

  39957458

  

  Popular Name: 2-(4-Methylphenyl)-2-piperidin-1-ylethanamine 2-(4-Methylphenyl)-2-piperidin-1…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • eMolecules

    • 13081293

  • Molport

    • MolPort-003-761-550

  • Alinda Building Blocks

    • ALBB-004293

  • ChemDiv BuildingBlocks

    • BB12-3579

  • Fluorochem

    • 366107

  And 13 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)	2.09	6.87	-115.91	4	2	2	32	220.36	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.09	4.99	-42.33	3	2	1	31	219.352	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.09	7.16	-27.65	3	2	1	30	219.352	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC38638674
• 38638675
  

  Analogs

  39957457

  

  39957458

  

  42908288

  

  42908291

  

  36786809

  

  Popular Name: 2-(4-Methylphenyl)-2-piperidin-1-ylethanamine 2-(4-Methylphenyl)-2-piperidin-1…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • eMolecules

    • 13081293

  • Molport

    • MolPort-003-761-550

  • Alinda Building Blocks

    • ALBB-004293

  • ChemDiv BuildingBlocks

    • BB12-3579

  • Fluorochem

    • 366107

  And 13 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)	2.09	6.88	-115.73	4	2	2	32	220.36	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.09	4.77	-43.67	3	2	1	31	219.352	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.09	6.53	-31.13	3	2	1	30	219.352	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC38638675
• 42908500
  

  Analogs

  38338634

  

  Popular Name: (1S,2R)-N1-methyl-N1-[(1R)-1-methylbutyl]-1-(p-tolyl)propane-1,2-diamine (1S,2R)-N1-methyl-N1-[(1R)-1-met…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • UORSY BB Make-on-demand

    • BBV-33272767

  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)	3.35	7.08	-108.82	4	2	2	32	250.43	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	3.35	6.76	-30.64	3	2	1	30	249.422	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	3.35	5.19	-39.26	3	2	1	31	249.422	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC42908500
• 42908502
  

  Analogs

  38338634

  

  Popular Name: (1S,2R)-N1-methyl-N1-[(1S)-1-methylbutyl]-1-(p-tolyl)propane-1,2-diamine (1S,2R)-N1-methyl-N1-[(1S)-1-met…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • UORSY BB Make-on-demand

    • BBV-33272767

  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)	3.35	7.34	-108.85	4	2	2	32	250.43	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	3.35	7.01	-31.08	3	2	1	30	249.422	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	3.35	5.35	-39.11	3	2	1	31	249.422	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC42908502
• 32522370
  

  Analogs

  34938051

  

  34938052

  

  34938064

  

  34938065

  

  34938074

  

  Popular Name: MFCD08445808 MFCD08445808

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Aldrich CPR

    • CDS001994|ALDRICH

  • Enamine Building Blocks

    • EN300-60324

  • Innovapharm

    • STT-00286460

  • Innovapharm Building Blocks

    • BBS-00009706

  • Matrix Scientific

    • 021340

  And 9 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)	1.58	6.2	-114.78	4	2	2	32	206.333	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	1.58	3.77	-42.55	3	2	1	31	205.325	3	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	1.58	6.55	-28.11	3	2	1	30	205.325	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC32522370
• 32522371
  

  Analogs

  34938051

  

  34938052

  

  34938064

  

  34938065

  

  34938074

  

  Popular Name: MFCD08445808 MFCD08445808

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Aldrich CPR

    • CDS001994|ALDRICH

  • Enamine Building Blocks

    • EN300-60324

  • Innovapharm

    • STT-00286460

  • Innovapharm Building Blocks

    • BBS-00009706

  • Matrix Scientific

    • 021340

  And 9 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)	1.58	6.23	-114.65	4	2	2	32	206.333	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	1.58	4.13	-41.98	3	2	1	31	205.325	3	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	1.58	5.86	-31.6	3	2	1	30	205.325	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC32522371