1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine

C15H24ClNO2S — CID 115820969

IUPAC1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1cccc(C)c1Cl
InChIInChI=1S/C15H24ClNO2S/c1-4-10-17-14(9-6-11-20(3,18)19)13-8-5-7-12(2)15(13)16/h5,7-8,14,17H,4,6,9-11H2,1-3H3
InChIKeyYHHOXIXWLHAPTR-UHFFFAOYSA-N
MW317.88 g/mol
LogP3.51
Rot. Bonds8

About 1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine

1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 115820969) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID115820969
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC Name1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1cccc(C)c1Cl
InChIInChI=1S/C15H24ClNO2S/c1-4-10-17-14(9-6-11-20(3,18)19)13-8-5-7-12(2)15(13)16/h5,7-8,14,17H,4,6,9-11H2,1-3H3
InChIKeyYHHOXIXWLHAPTR-UHFFFAOYSA-N
XLogP3.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-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-(2-chloro-3-methylphenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 115865374
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820254
1-(2-chloro-3-methylphenyl)-N-propylhex-5-en-1-amine
CID 104987124
1-(2,3-dimethylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820292
1-(2-chloro-3-methylphenyl)-N-ethylpentan-1-amine
CID 115832857
1-(2-chloro-3-methylphenyl)-3-phenyl-N-propylpropan-1-amine
CID 115794374
1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192372
1-(2-chloro-3-methylphenyl)-3-ethyl-N-propylpentan-1-amine
CID 105028424
1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 115865190
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 63192498
1-(2-chloro-3-methylphenyl)-N-ethylbutan-1-amine
CID 114982245
1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820918

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 115820969) is 1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)c1cccc(C)c1Cl.
What is the InChIKey of 1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is YHHOXIXWLHAPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2S/c1-4-10-17-14(9-6-11-20(3,18)19)13-8-5-7-12(2)15(13)16/h5,7-8,14,17H,4,6,9-11H2,1-3H3.
What are the key properties of 1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 317.88 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 115820969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).