1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol

C25H31N3OS2 — CID 139627517

IUPAC1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol
SMILESCC(CNCc1ccccc1S)(CNCc1ccccc1S)C(O)c1ccc(N)cc1
InChIInChI=1S/C25H31N3OS2/c1-25(24(29)18-10-12-21(26)13-11-18,16-27-14-19-6-2-4-8-22(19)30)17-28-15-20-7-3-5-9-23(20)31/h2-13,24,27-31H,14-17,26H2,1H3
InChIKeyACARISIHFYIYAV-UHFFFAOYSA-N
MW453.68 g/mol
LogP4.47
Rot. Bonds10

About 1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol

1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol (PubChem CID 139627517) has the molecular formula C25H31N3OS2 and a molecular weight of 453.68 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol
PubChem CID139627517
Molecular FormulaC25H31N3OS2
Molecular Weight453.68 g/mol
Exact Mass453.19
IUPAC Name1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol
SMILESCC(CNCc1ccccc1S)(CNCc1ccccc1S)C(O)c1ccc(N)cc1
InChIInChI=1S/C25H31N3OS2/c1-25(24(29)18-10-12-21(26)13-11-18,16-27-14-19-6-2-4-8-22(19)30)17-28-15-20-7-3-5-9-23(20)31/h2-13,24,27-31H,14-17,26H2,1H3
InChIKeyACARISIHFYIYAV-UHFFFAOYSA-N
XLogP4.47
TPSA70.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.68
LogP ≤ 54.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[2-[(2-sulfanylphenyl)methylamino]ethylamino]ethylamino]methyl]benzenethiol
CID 101403260
2-[(2-aminophenyl)methylamino]-2-methyl-1-phenylpropan-1-ol
CID 12640114
1-[(2-aminophenyl)methylamino]-2,4-dimethylpentan-2-ol
CID 66417504
3-[(2-hydroxyphenyl)methylamino]-2,2-dimethylpropanamide;hydrochloride
CID 115603008
4,4-dimethyl-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-ol
CID 111468025
2-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenol
CID 115623477
4-(1-amino-2,2-dimethylpropyl)aniline
CID 70658463
4-[(1R)-1-phenylpropyl]aniline
CID 164669947
1-(4-aminophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 172679747
1-[(2-bromophenyl)methylamino]-2-methylpropan-2-ol
CID 61401916
N-[2-(4-aminophenyl)-2-hydroxyethyl]-2-(2-hydroxyphenyl)acetamide
CID 80743477
2-[2-(2-aminophenyl)ethylamino]-2-methyl-1-phenylpropan-1-ol
CID 12570795

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol?
The IUPAC name of 1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol (CID 139627517) is 1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol.
What is the SMILES notation for 1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol?
The canonical SMILES for 1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol is CC(CNCc1ccccc1S)(CNCc1ccccc1S)C(O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol?
The InChIKey is ACARISIHFYIYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS2/c1-25(24(29)18-10-12-21(26)13-11-18,16-27-14-19-6-2-4-8-22(19)30)17-28-15-20-7-3-5-9-23(20)31/h2-13,24,27-31H,14-17,26H2,1H3.
What are the key properties of 1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol?
1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol has a molecular weight of 453.68 g/mol, XLogP of 4.47, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-methyl-3-[(2-sulfanylphenyl)methylamino]-2-[[(2-sulfanylphenyl)methylamino]methyl]propan-1-ol is sourced from PubChem (CID 139627517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).