User Information

• Synonyms (0)
• Vendors (2)
• Annotations (1)
• Representations (3)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (9)

ZINC43967598

• 43967598

Physical Representations

Activity (Go SEA)

• 19725890
  

  Analogs

  43895923

  

  43895925

  

  43896984

  

  43896986

  

  43900789

  

  Popular Name: (1S)-1-(3,4-dimethylphenyl)-N,N-dimethyl-2-piperazin-1-yl-ethanamine (1S)-1-(3,4-dimethylphenyl)-N,N-…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 28291815

  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)	2.08	6.81	-97.57	3	3	2	24	263.429	4	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.08	5.4	-32.34	2	3	1	20	262.421	4	↓ MOL2 SDF SMILES Flexibase

  More about ZINC19725890
• 19725889
  

  Analogs

  19725890

  

  43895923

  

  43895925

  

  43896984

  

  43896986

  

  Popular Name: (1R)-1-(3,4-dimethylphenyl)-N,N-dimethyl-2-piperazin-1-yl-ethanamine (1R)-1-(3,4-dimethylphenyl)-N,N-…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 28291813

  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)	2.08	7.11	-96.89	3	3	2	24	263.429	4	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.08	5.68	-32.21	2	3	1	20	262.421	4	↓ MOL2 SDF SMILES Flexibase

  More about ZINC19725889
• 36170902
  

  Analogs

  36170903

  

  43896984

  

  43896986

  

  43967598

  

  45687391

  

  Popular Name: (1S)-1-(3,4-dimethylphenyl)-2-(4-isopropylpiperazin-1-yl)ethanamine (1S)-1-(3,4-dimethylphenyl)-2-(4…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43585206

  • Enamine BB Make on Demand

    • BBV-25213173

  • UORSY BB Make-on-demand

    • BBV-25213173

  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)	0.85	7.14	-99.13	4	3	2	35	277.456	4	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.85	4.92	-40.87	3	3	1	34	276.448	4	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.85	4.5	-2.27	2	3	0	32	275.44	4	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36170902
• 36170903
  

  Analogs

  43896984

  

  43896986

  

  43967598

  

  45687391

  

  45687392

  

  Popular Name: (1R)-1-(3,4-dimethylphenyl)-2-(4-isopropylpiperazin-1-yl)ethanamine (1R)-1-(3,4-dimethylphenyl)-2-(4…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43585206

  • Enamine BB Make on Demand

    • BBV-25213173

  • UORSY BB Make-on-demand

    • BBV-25213173

  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)	0.85	7.02	-99.68	4	3	2	35	277.456	4	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.85	4.8	-41.12	3	3	1	34	276.448	4	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.85	4.04	-2.4	2	3	0	32	275.44	4	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36170903
• 19725935
  

  Analogs

  19725936

  

  43895612

  

  43895613

  

  43896984

  

  43896986

  

  Popular Name: (1R)-1-(3,4-dimethylphenyl)-N,N-diethyl-2-piperazin-1-yl-ethanamine (1R)-1-(3,4-dimethylphenyl)-N,N-…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 28291905

  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)	2.83	7.67	-91.58	3	3	2	24	291.483	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.83	6.25	-33.83	2	3	1	20	290.475	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC19725935
• 19725936
  

  Analogs

  43895612

  

  43895613

  

  43896984

  

  43896986

  

  43967598

  

  Popular Name: (1S)-1-(3,4-dimethylphenyl)-N,N-diethyl-2-piperazin-1-yl-ethanamine (1S)-1-(3,4-dimethylphenyl)-N,N-…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 28291907

  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)	2.83	9.74	-93.88	3	3	2	24	291.483	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.83	8.33	-30.62	2	3	1	20	290.475	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC19725936
• 19266107
  

  Analogs

  43896984

  

  43896986

  

  43967598

  

  45687391

  

  45687392

  

  Popular Name: (1R)-1-(3,4-dimethylphenyl)-2-(4-ethylpiperazin-1-yl)ethanamine (1R)-1-(3,4-dimethylphenyl)-2-(4…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 20113286
    • 28115874

  • Enamine BB Make on Demand

    • BBV-039147

  • UORSY BB Make-on-demand

    • BBV-039147

  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)	0.55	6.58	-102.15	4	3	2	35	263.429	4	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.55	4.2	-43.38	3	3	1	34	262.421	4	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.55	3.38	-2.72	2	3	0	32	261.413	4	↓ MOL2 SDF SMILES Flexibase

  More about ZINC19266107
• 19266105
  

  Analogs

  43896984

  

  43896986

  

  43967598

  

  45687391

  

  45687392

  

  Popular Name: (1S)-1-(3,4-dimethylphenyl)-2-(4-ethylpiperazin-1-yl)ethanamine (1S)-1-(3,4-dimethylphenyl)-2-(4…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 20113286
    • 28115872

  • Enamine BB Make on Demand

    • BBV-039147

  • UORSY BB Make-on-demand

    • BBV-039147

  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)	0.55	6.76	-101.65	4	3	2	35	263.429	4	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.55	4.45	-43.32	3	3	1	34	262.421	4	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.55	4.17	-2.18	2	3	0	32	261.413	4	↓ MOL2 SDF SMILES Flexibase

  More about ZINC19266105
• 19270772
  

  Analogs

  43896984

  

  43896986

  

  43967598

  

  45687391

  

  45687392

  

  Popular Name: (1S)-1-(3,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanamine (1S)-1-(3,4-dimethylphenyl)-2-(4…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 20114633
    • 28119132

  • AKOS (make-on-demand)

    • AKOS005826945

  • Enamine BB Make on Demand

    • BBV-041235

  • UORSY BB Make-on-demand

    • BBV-041235

  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)	0.17	6.19	-101.35	4	3	2	35	249.402	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	0.17	3.39	-2.66	2	3	0	32	247.386	3	↓ MOL2 SDF SMILES Flexibase
  Mid Mid (pH 6-8)	0.17	5.32	-36.55	3	3	1	34	248.394	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC19270772