3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine

C10H15ClN2S — CID 104834578

IUPAC3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCSCCCNc1cccc(Cl)c1N
InChIInChI=1S/C10H15ClN2S/c1-14-7-3-6-13-9-5-2-4-8(11)10(9)12/h2,4-5,13H,3,6-7,12H2,1H3
InChIKeyYPLIULLGSJNVQQ-UHFFFAOYSA-N
MW230.76 g/mol
LogP3.09
Rot. Bonds5

About 3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine

3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine (PubChem CID 104834578) has the molecular formula C10H15ClN2S and a molecular weight of 230.76 g/mol. Its IUPAC name is 3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
PubChem CID104834578
Molecular FormulaC10H15ClN2S
Molecular Weight230.76 g/mol
Exact Mass230.06
IUPAC Name3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCSCCCNc1cccc(Cl)c1N
InChIInChI=1S/C10H15ClN2S/c1-14-7-3-6-13-9-5-2-4-8(11)10(9)12/h2,4-5,13H,3,6-7,12H2,1H3
InChIKeyYPLIULLGSJNVQQ-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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

3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 43739685
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
2-amino-3-(3-methylsulfanylpropylamino)benzenesulfonamide
CID 112674921
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
CID 104716786
4-(2-amino-3-chloroanilino)butan-1-ol
CID 106840311
2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine
CID 104834782
5-(2-amino-3-chloroanilino)pentanamide
CID 106234126
3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline
CID 54863760
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine (CID 104834578) is 3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine is CSCCCNc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
The InChIKey is YPLIULLGSJNVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2S/c1-14-7-3-6-13-9-5-2-4-8(11)10(9)12/h2,4-5,13H,3,6-7,12H2,1H3.
What are the key properties of 3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine has a molecular weight of 230.76 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 104834578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).