4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine

C13H13ClN2 — CID 12930166

IUPAC4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine
SMILESCc1c(Cl)ccc(N)c1Nc1ccccc1
InChIInChI=1S/C13H13ClN2/c1-9-11(14)7-8-12(15)13(9)16-10-5-3-2-4-6-10/h2-8,16H,15H2,1H3
InChIKeyISYVFWJXVUQOAU-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.97
Rot. Bonds2

About 4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine

4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine (PubChem CID 12930166) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine
PubChem CID12930166
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine
SMILESCc1c(Cl)ccc(N)c1Nc1ccccc1
InChIInChI=1S/C13H13ClN2/c1-9-11(14)7-8-12(15)13(9)16-10-5-3-2-4-6-10/h2-8,16H,15H2,1H3
InChIKeyISYVFWJXVUQOAU-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine (CID 12930166) is 4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine is Cc1c(Cl)ccc(N)c1Nc1ccccc1.
What is the InChIKey of 4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine?
The InChIKey is ISYVFWJXVUQOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-9-11(14)7-8-12(15)13(9)16-10-5-3-2-4-6-10/h2-8,16H,15H2,1H3.
What are the key properties of 4-chloro-3-methyl-2-N-phenylbenzene-1,2-diamine?
4-chloro-3-methyl-2-N-phenylbenzene-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-3-methyl-2-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 12930166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).