4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine

C13H13ClN2 — CID 29067463

IUPAC4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine
SMILESCc1cccc(Nc2ccc(Cl)cc2N)c1
InChIInChI=1S/C13H13ClN2/c1-9-3-2-4-11(7-9)16-13-6-5-10(14)8-12(13)15/h2-8,16H,15H2,1H3
InChIKeyFXDVLQYDLIUCRJ-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.97
Rot. Bonds2

About 4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine

4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine (PubChem CID 29067463) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine
PubChem CID29067463
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine
SMILESCc1cccc(Nc2ccc(Cl)cc2N)c1
InChIInChI=1S/C13H13ClN2/c1-9-3-2-4-11(7-9)16-13-6-5-10(14)8-12(13)15/h2-8,16H,15H2,1H3
InChIKeyFXDVLQYDLIUCRJ-UHFFFAOYSA-N
XLogP3.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-(3-propan-2-ylphenyl)benzene-1,2-diamine
CID 29067664
3-amino-4-(3-methylanilino)benzenesulfonamide
CID 43153464
4-chloro-1-N-(2,5-dimethylphenyl)benzene-1,2-diamine
CID 29067167
5-chloro-2-N-(3-methylphenyl)pyridine-2,3-diamine
CID 79021710
2-methyl-1-N-(3-methylphenyl)benzene-1,4-diamine
CID 43165599
3-amino-N,N-dimethyl-4-(3-methylanilino)benzenesulfonamide
CID 43341117
4-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067539
1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 107618565
4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 63600094
4-chloro-1-N-pyridin-4-ylbenzene-1,2-diamine
CID 2815904
N-[4-(4-chlorophenyl)phenyl]-3-methylaniline
CID 16755340
4-chloro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62808962

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine (CID 29067463) is 4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine is Cc1cccc(Nc2ccc(Cl)cc2N)c1.
What is the InChIKey of 4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine?
The InChIKey is FXDVLQYDLIUCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-9-3-2-4-11(7-9)16-13-6-5-10(14)8-12(13)15/h2-8,16H,15H2,1H3.
What are the key properties of 4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine?
4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine has a molecular weight of 232.71 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 29067463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).