1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol

C24H26ClNO2S — CID 141165630

IUPAC1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
SMILESCC(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)C(N)O
InChIInChI=1S/C24H26ClNO2S/c1-17(24(26)27)10-11-19-12-13-22(15-23(19)25)29-21-9-5-8-20(14-21)28-16-18-6-3-2-4-7-18/h2-9,12-15,17,24,27H,10-11,16,26H2,1H3
InChIKeyIDDJLBZBZJDHNS-UHFFFAOYSA-N
MW428.00 g/mol
LogP5.92
Rot. Bonds9

About 1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol

1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol (PubChem CID 141165630) has the molecular formula C24H26ClNO2S and a molecular weight of 428.00 g/mol. Its IUPAC name is 1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
PubChem CID141165630
Molecular FormulaC24H26ClNO2S
Molecular Weight428.00 g/mol
Exact Mass427.14
IUPAC Name1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
SMILESCC(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)C(N)O
InChIInChI=1S/C24H26ClNO2S/c1-17(24(26)27)10-11-19-12-13-22(15-23(19)25)29-21-9-5-8-20(14-21)28-16-18-6-3-2-4-7-18/h2-9,12-15,17,24,27H,10-11,16,26H2,1H3
InChIKeyIDDJLBZBZJDHNS-UHFFFAOYSA-N
XLogP5.92
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-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

3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
CID 23078219
6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride
CID 131727194
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol
CID 68671243
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride
CID 69468922
[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
CID 162621590
2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride
CID 87260314

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol?
The IUPAC name of 1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol (CID 141165630) is 1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol.
What is the SMILES notation for 1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol?
The canonical SMILES for 1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol is CC(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)C(N)O.
What is the InChIKey of 1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol?
The InChIKey is IDDJLBZBZJDHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2S/c1-17(24(26)27)10-11-19-12-13-22(15-23(19)25)29-21-9-5-8-20(14-21)28-16-18-6-3-2-4-7-18/h2-9,12-15,17,24,27H,10-11,16,26H2,1H3.
What are the key properties of 1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol?
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol has a molecular weight of 428.00 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol is sourced from PubChem (CID 141165630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).