1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine

C13H20ClNS — CID 81160849

IUPAC1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine
SMILESCC(C)CSc1ccc(CC(C)N)cc1Cl
InChIInChI=1S/C13H20ClNS/c1-9(2)8-16-13-5-4-11(6-10(3)15)7-12(13)14/h4-5,7,9-10H,6,8,15H2,1-3H3
InChIKeyGXYINIKRCDWVGY-UHFFFAOYSA-N
MW257.83 g/mol
LogP3.98
Rot. Bonds5

About 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine

1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine (PubChem CID 81160849) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine
PubChem CID81160849
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine
SMILESCC(C)CSc1ccc(CC(C)N)cc1Cl
InChIInChI=1S/C13H20ClNS/c1-9(2)8-16-13-5-4-11(6-10(3)15)7-12(13)14/h4-5,7,9-10H,6,8,15H2,1-3H3
InChIKeyGXYINIKRCDWVGY-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine 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

1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine
CID 81160444
N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160691
(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
CID 130730966
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
1-[3-chloro-4-(2-fluorophenyl)sulfanylphenyl]propan-2-amine
CID 81160439
1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol
CID 63814172
1-(4-chloro-3-methylphenyl)propan-2-amine;ethane
CID 143509041
1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine
CID 117324650
1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorophenyl]propan-2-amine
CID 81160448
1-(4-chlorophenyl)propan-2-amine
CID 3127
4-(2-aminopropyl)-2-chloro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 81165921
4-(2-aminopropyl)-2-chloro-N-ethyl-N-propan-2-ylaniline
CID 81165839

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine (CID 81160849) is 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine is CC(C)CSc1ccc(CC(C)N)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine?
The InChIKey is GXYINIKRCDWVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-9(2)8-16-13-5-4-11(6-10(3)15)7-12(13)14/h4-5,7,9-10H,6,8,15H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine?
1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine has a molecular weight of 257.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine is sourced from PubChem (CID 81160849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).