3-(4-chloro-2-methylphenyl)aniline

C13H12ClN — CID 172652401

IUPAC3-(4-chloro-2-methylphenyl)aniline
SMILESCc1cc(Cl)ccc1-c1cccc(N)c1
InChIInChI=1S/C13H12ClN/c1-9-7-11(14)5-6-13(9)10-3-2-4-12(15)8-10/h2-8H,15H2,1H3
InChIKeyZJLGRBNEPUPBHX-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.90
Rot. Bonds1

About 3-(4-chloro-2-methylphenyl)aniline

3-(4-chloro-2-methylphenyl)aniline (PubChem CID 172652401) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)aniline.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)aniline
PubChem CID172652401
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC Name3-(4-chloro-2-methylphenyl)aniline
SMILESCc1cc(Cl)ccc1-c1cccc(N)c1
InChIInChI=1S/C13H12ClN/c1-9-7-11(14)5-6-13(9)10-3-2-4-12(15)8-10/h2-8H,15H2,1H3
InChIKeyZJLGRBNEPUPBHX-UHFFFAOYSA-N
XLogP3.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)aniline?
The IUPAC name of 3-(4-chloro-2-methylphenyl)aniline (CID 172652401) is 3-(4-chloro-2-methylphenyl)aniline.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)aniline?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)aniline is Cc1cc(Cl)ccc1-c1cccc(N)c1.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)aniline?
The InChIKey is ZJLGRBNEPUPBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN/c1-9-7-11(14)5-6-13(9)10-3-2-4-12(15)8-10/h2-8H,15H2,1H3.
What are the key properties of 3-(4-chloro-2-methylphenyl)aniline?
3-(4-chloro-2-methylphenyl)aniline has a molecular weight of 217.70 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)aniline is sourced from PubChem (CID 172652401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).