2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine

C13H20ClNS — CID 107762530

IUPAC2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine
SMILESCC(C)CCSc1cc(Cl)ccc1CCN
InChIInChI=1S/C13H20ClNS/c1-10(2)6-8-16-13-9-12(14)4-3-11(13)5-7-15/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyKCCBUYIJVBJVGH-UHFFFAOYSA-N
MW257.83 g/mol
LogP3.98
Rot. Bonds6

About 2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine

2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine (PubChem CID 107762530) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine
PubChem CID107762530
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine
SMILESCC(C)CCSc1cc(Cl)ccc1CCN
InChIInChI=1S/C13H20ClNS/c1-10(2)6-8-16-13-9-12(14)4-3-11(13)5-7-15/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyKCCBUYIJVBJVGH-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine 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-(4-chloro-2-propylsulfanylphenyl)ethanamine
CID 114865787
[4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63082490
4-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761216
2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 114866343
2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 114866036
2-(2-aminoethyl)-4-chloro-N-methyl-N-(2-methylpropyl)aniline
CID 114860497
2-(2-butylsulfanyl-5-chlorophenyl)ethanamine
CID 114866234
5-chloro-2-(3-methylbutylsulfanyl)benzaldehyde
CID 107761231
3-fluoro-4-(3-methylbutylsulfanyl)aniline
CID 43303733
2-(4-chloro-2-methylphenyl)ethanamine;hydrochloride
CID 71089492
2-[2-[2-(2-aminoethyl)-4-chlorophenyl]sulfanyl-5-chlorophenyl]ethanamine
CID 67297854
2-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylethanol
CID 114865536

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine?
The IUPAC name of 2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine (CID 107762530) is 2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine is CC(C)CCSc1cc(Cl)ccc1CCN.
What is the InChIKey of 2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine?
The InChIKey is KCCBUYIJVBJVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-10(2)6-8-16-13-9-12(14)4-3-11(13)5-7-15/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of 2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine?
2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine has a molecular weight of 257.83 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 107762530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).