2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline

C15H16ClNS — CID 114252002

IUPAC2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline
SMILESCc1cccc(NCCSc2ccccc2)c1Cl
InChIInChI=1S/C15H16ClNS/c1-12-6-5-9-14(15(12)16)17-10-11-18-13-7-3-2-4-8-13/h2-9,17H,10-11H2,1H3
InChIKeyHRMZIZPSGCVNOC-UHFFFAOYSA-N
MW277.82 g/mol
LogP4.85
Rot. Bonds5

About 2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline

2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline (PubChem CID 114252002) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline.

Molecular Properties

Compound Name2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline
PubChem CID114252002
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline
SMILESCc1cccc(NCCSc2ccccc2)c1Cl
InChIInChI=1S/C15H16ClNS/c1-12-6-5-9-14(15(12)16)17-10-11-18-13-7-3-2-4-8-13/h2-9,17H,10-11H2,1H3
InChIKeyHRMZIZPSGCVNOC-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline 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-methyl-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194770
N-[2-(4-fluorophenyl)sulfanylethyl]-2-methylaniline
CID 55024156
N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline
CID 63517764
2-methyl-N-(2-phenylsulfanylethyl)quinolin-4-amine
CID 63535075
3-chloro-5,6-dimethyl-N-(2-phenylsulfanylethyl)pyrazin-2-amine
CID 106193058
N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
CID 79211777
2-chloro-N-[(2-chlorophenyl)methyl]-3-methylaniline
CID 114251746
2-methoxy-5-methyl-N-(2-phenylsulfanylethyl)aniline
CID 79213571
2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride
CID 142779207
4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine
CID 114051759
5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine
CID 63208478
N-[(2-aminophenyl)methyl]-2-chloro-3-methylaniline
CID 114251754

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline?
The IUPAC name of 2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline (CID 114252002) is 2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline.
What is the SMILES notation for 2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline?
The canonical SMILES for 2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline is Cc1cccc(NCCSc2ccccc2)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline?
The InChIKey is HRMZIZPSGCVNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c1-12-6-5-9-14(15(12)16)17-10-11-18-13-7-3-2-4-8-13/h2-9,17H,10-11H2,1H3.
What are the key properties of 2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline?
2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline has a molecular weight of 277.82 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline is sourced from PubChem (CID 114252002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).