N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine

C13H20ClNS — CID 62582624

IUPACN-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine
SMILESCCC(CC)NCCSc1ccccc1Cl
InChIInChI=1S/C13H20ClNS/c1-3-11(4-2)15-9-10-16-13-8-6-5-7-12(13)14/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyUGEDJDQSGKSZPY-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.21
Rot. Bonds7

About N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine

N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine (PubChem CID 62582624) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine
PubChem CID62582624
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC NameN-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine
SMILESCCC(CC)NCCSc1ccccc1Cl
InChIInChI=1S/C13H20ClNS/c1-3-11(4-2)15-9-10-16-13-8-6-5-7-12(13)14/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyUGEDJDQSGKSZPY-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-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

N-[2-(2-chlorophenyl)sulfanylethyl]butan-1-amine
CID 62583171
1-(2-chlorophenyl)sulfanyl-4-methyl-N-propylpentan-2-amine
CID 66141176
3-(2-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)propanamide
CID 43390274
N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine
CID 63516114
4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035545
N-[2-(2-methylfuran-3-yl)sulfanylethyl]pentan-3-amine
CID 107782619
N-[2-(3-methylphenyl)sulfanylethyl]pentan-3-amine
CID 62580669
1-(2-chlorophenyl)sulfanyl-N-ethyl-4-methylhexan-2-amine
CID 66141352
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine
CID 60687608
2-(2-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine
CID 62582805
(2S)-1-(2-chlorophenyl)sulfanylbutan-2-amine
CID 104932240

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine?
The IUPAC name of N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine (CID 62582624) is N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine is CCC(CC)NCCSc1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine?
The InChIKey is UGEDJDQSGKSZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-3-11(4-2)15-9-10-16-13-8-6-5-7-12(13)14/h5-8,11,15H,3-4,9-10H2,1-2H3.
What are the key properties of N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine?
N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine has a molecular weight of 257.83 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine is sourced from PubChem (CID 62582624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).