User Information

• Synonyms (0)
• Vendors (3)
• Annotations (1)
• Representations (3)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (4)

ZINC22095919

• 22095919

Physical Representations

Activity (Go SEA)

• 22095921
  

  Analogs

  34840054

  

  34840057

  

  34840059

  

  22095919

  

  Popular Name: 3-[[4-[[[(2S)-2-dimethylamino-2-phenyl-ethyl]amino]methyl]phenyl]-methyl-amino]propanenitrile 3-[[4-[[[(2S)-2-dimethylamino-2-…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Mcule

    • MCULE-6659554408

  • PubChem

    • 30014466
    • 9300137
    • 16340273

  • AKOS (make-on-demand)

    • AKOS001283947

  And 1 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)	2.67	10.65	-41.67	2	4	1	43	337.491	9	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.67	8.34	-7.53	1	4	0	42	336.483	9	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	2.67	10.25	-47.14	2	4	1	47	337.491	9	↓ MOL2 SDF SMILES Flexibase

  More about ZINC22095921
• 34840054
  

  Analogs

  42450749

  

  42450751

  

  42450753

  

  42450755

  

  42450757

  

  Popular Name: 3-[N-methyl-4-[(1S)-1-(propylamino)ethyl]anilino]propanenitrile 3-[N-methyl-4-[(1S)-1-(propylami…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43284310

  • Enamine BB Make on Demand

    • BBV-15801721

  • UORSY BB Make-on-demand

    • BBV-15801721

  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)	2.49	8.49	-40.82	2	3	1	44	246.378	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34840054
• 34840057
  

  Analogs

  42450749

  

  42450751

  

  42450753

  

  42450755

  

  42450757

  

  Popular Name: 3-[N-methyl-4-[(1R)-1-(propylamino)ethyl]anilino]propanenitrile 3-[N-methyl-4-[(1R)-1-(propylami…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43284310

  • Enamine BB Make on Demand

    • BBV-15801721

  • UORSY BB Make-on-demand

    • BBV-15801721

  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)	2.49	8.48	-41.21	2	3	1	44	246.378	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34840057
• 34840059
  

  Analogs

  42450749

  

  42450751

  

  42450753

  

  42450755

  

  42450757

  

  Popular Name: 3-[4-[(1S)-1-(ethylamino)ethyl]-N-methyl-anilino]propanenitrile 3-[4-[(1S)-1-(ethylamino)ethyl]-…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43284311

  • Enamine BB Make on Demand

    • BBV-15801722

  • UORSY BB Make-on-demand

    • BBV-15801722

  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)	1.99	7.73	-40.04	2	3	1	44	232.351	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34840059