5-chloro-2-[3-(methylamino)propylsulfanyl]aniline

C10H15ClN2S — CID 106318307

IUPAC5-chloro-2-[3-(methylamino)propylsulfanyl]aniline
SMILESCNCCCSc1ccc(Cl)cc1N
InChIInChI=1S/C10H15ClN2S/c1-13-5-2-6-14-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyPKCQYOMARXCBDV-UHFFFAOYSA-N
MW230.76 g/mol
LogP2.62
Rot. Bonds5

About 5-chloro-2-[3-(methylamino)propylsulfanyl]aniline

5-chloro-2-[3-(methylamino)propylsulfanyl]aniline (PubChem CID 106318307) has the molecular formula C10H15ClN2S and a molecular weight of 230.76 g/mol. Its IUPAC name is 5-chloro-2-[3-(methylamino)propylsulfanyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[3-(methylamino)propylsulfanyl]aniline
PubChem CID106318307
Molecular FormulaC10H15ClN2S
Molecular Weight230.76 g/mol
Exact Mass230.06
IUPAC Name5-chloro-2-[3-(methylamino)propylsulfanyl]aniline
SMILESCNCCCSc1ccc(Cl)cc1N
InChIInChI=1S/C10H15ClN2S/c1-13-5-2-6-14-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyPKCQYOMARXCBDV-UHFFFAOYSA-N
XLogP2.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-nonylsulfanylaniline
CID 43129563
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 43250818
5-chloro-2-(4-phenylbutylsulfanyl)aniline
CID 114333786
4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65253182
3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine
CID 61385958
4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
CID 62583689
5-chloro-2-(2,2-dimethoxyethylsulfanyl)aniline
CID 81093778
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
CID 54977783
3-(2-amino-4-chlorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 55098398
5-chloro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003123

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(methylamino)propylsulfanyl]aniline?
The IUPAC name of 5-chloro-2-[3-(methylamino)propylsulfanyl]aniline (CID 106318307) is 5-chloro-2-[3-(methylamino)propylsulfanyl]aniline.
What is the SMILES notation for 5-chloro-2-[3-(methylamino)propylsulfanyl]aniline?
The canonical SMILES for 5-chloro-2-[3-(methylamino)propylsulfanyl]aniline is CNCCCSc1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[3-(methylamino)propylsulfanyl]aniline?
The InChIKey is PKCQYOMARXCBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2S/c1-13-5-2-6-14-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of 5-chloro-2-[3-(methylamino)propylsulfanyl]aniline?
5-chloro-2-[3-(methylamino)propylsulfanyl]aniline has a molecular weight of 230.76 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(methylamino)propylsulfanyl]aniline is sourced from PubChem (CID 106318307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).