3-(2-chlorophenyl)-4-methylaniline

C13H12ClN — CID 63334771

IUPAC3-(2-chlorophenyl)-4-methylaniline
SMILESCc1ccc(N)cc1-c1ccccc1Cl
InChIInChI=1S/C13H12ClN/c1-9-6-7-10(15)8-12(9)11-4-2-3-5-13(11)14/h2-8H,15H2,1H3
InChIKeyQLKVQWRDOWGQQP-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.90
Rot. Bonds1

About 3-(2-chlorophenyl)-4-methylaniline

3-(2-chlorophenyl)-4-methylaniline (PubChem CID 63334771) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-methylaniline.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-methylaniline
PubChem CID63334771
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC Name3-(2-chlorophenyl)-4-methylaniline
SMILESCc1ccc(N)cc1-c1ccccc1Cl
InChIInChI=1S/C13H12ClN/c1-9-6-7-10(15)8-12(9)11-4-2-3-5-13(11)14/h2-8H,15H2,1H3
InChIKeyQLKVQWRDOWGQQP-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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Related Compounds

3,3'-Dichloro-4,4'-Diaminodiphenylmethane
CID 7543
3,3'-Dichlorobenzidine
CID 7070
3,3'-Dichlorobenzidine dihydrochloride
CID 11933
3-Chloro-4-methylaniline
CID 7255
3-Chloro-4-methylaniline hydrochloride
CID 62651
4-Amino-4'-chlorodiphenyl
CID 8675
4-Chloronaphthylamine
CID 78408
2-Amino-4'-chlorobiphenyl
CID 262261
2,2'-Dimethylbenzidine
CID 66537
2,2'-Dichlorobenzidine
CID 66538
2,2'-Dimethylbenzidine hydrochloride
CID 219060
4-Chloro-3-methylaniline
CID 23536

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-methylaniline?
The IUPAC name of 3-(2-chlorophenyl)-4-methylaniline (CID 63334771) is 3-(2-chlorophenyl)-4-methylaniline.
What is the SMILES notation for 3-(2-chlorophenyl)-4-methylaniline?
The canonical SMILES for 3-(2-chlorophenyl)-4-methylaniline is Cc1ccc(N)cc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-4-methylaniline?
The InChIKey is QLKVQWRDOWGQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN/c1-9-6-7-10(15)8-12(9)11-4-2-3-5-13(11)14/h2-8H,15H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-4-methylaniline?
3-(2-chlorophenyl)-4-methylaniline 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-(2-chlorophenyl)-4-methylaniline is sourced from PubChem (CID 63334771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).