1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine

C13H20ClNS — CID 43694732

IUPAC1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine
SMILESCSCCCNC(C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-11(15-7-4-8-16-2)9-12-5-3-6-13(14)10-12/h3,5-6,10-11,15H,4,7-9H2,1-2H3
InChIKeyNTONLLMWUVCJTF-UHFFFAOYSA-N
MW257.83 g/mol
LogP3.61
Rot. Bonds7

About 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine

1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine (PubChem CID 43694732) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine
PubChem CID43694732
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine
SMILESCSCCCNC(C)Cc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-11(15-7-4-8-16-2)9-12-5-3-6-13(14)10-12/h3,5-6,10-11,15H,4,7-9H2,1-2H3
InChIKeyNTONLLMWUVCJTF-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)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

(2S)-N-[2-(3-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
CID 7446049
N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine
CID 103087520
1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine
CID 43673971
N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639887
1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine
CID 63697757
N-[1-(4-bromophenyl)propan-2-yl]-5-methylsulfanylpentan-1-amine
CID 103522476
1-(3-chlorophenyl)-3-methylsulfanyl-N-propylpropan-2-amine
CID 62691555
1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol
CID 63900166
N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115899474
1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
N-[2-(3-chlorophenyl)ethyl]-1-(2-methylphenyl)propan-2-amine
CID 57156795
N-[(2R)-1-phenylpropan-2-yl]-N'-[(2S)-1-phenylpropan-2-yl]nonane-1,9-diamine
CID 7272117

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine (CID 43694732) is 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine is CSCCCNC(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine?
The InChIKey is NTONLLMWUVCJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-11(15-7-4-8-16-2)9-12-5-3-6-13(14)10-12/h3,5-6,10-11,15H,4,7-9H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine?
1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine has a molecular weight of 257.83 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine is sourced from PubChem (CID 43694732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).