5-(chloromethyl)-2-phenylaniline

C13H12ClN — CID 89208885

IUPAC5-(chloromethyl)-2-phenylaniline
SMILESNc1cc(CCl)ccc1-c1ccccc1
InChIInChI=1S/C13H12ClN/c14-9-10-6-7-12(13(15)8-10)11-4-2-1-3-5-11/h1-8H,9,15H2
InChIKeyPTIGWWJCPYTDGA-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.67
Rot. Bonds2

About 5-(chloromethyl)-2-phenylaniline

5-(chloromethyl)-2-phenylaniline (PubChem CID 89208885) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is 5-(chloromethyl)-2-phenylaniline.

Molecular Properties

Compound Name5-(chloromethyl)-2-phenylaniline
PubChem CID89208885
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC Name5-(chloromethyl)-2-phenylaniline
SMILESNc1cc(CCl)ccc1-c1ccccc1
InChIInChI=1S/C13H12ClN/c14-9-10-6-7-12(13(15)8-10)11-4-2-1-3-5-11/h1-8H,9,15H2
InChIKeyPTIGWWJCPYTDGA-UHFFFAOYSA-N
XLogP3.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-2-phenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Aminobiphenyl
CID 7015
2,5-Dimethylaniline
CID 7259
3-Aminobiphenyl
CID 16717
2,4'-Biphenyldiamine
CID 10292
(1,1'-Biphenyl)-4-amine, hydrochloride (1:1)
CID 5284341
(R)-6,6'-Dimethyl-1,1'-biphenyl-2,2'-diyldiamine
CID 882241
2-Biphenylamine hydrochloride
CID 5284347
2,2'-Biphenyldiamine
CID 15075
Benzenamine, 2,5-dimethyl-, hydrochloride (1:1)
CID 94546
2,2'-Ethylenedianiline
CID 98690
2-Benzylaniline
CID 119805
2-Amino-4'-chlorobiphenyl
CID 262261

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-phenylaniline?
The IUPAC name of 5-(chloromethyl)-2-phenylaniline (CID 89208885) is 5-(chloromethyl)-2-phenylaniline.
What is the SMILES notation for 5-(chloromethyl)-2-phenylaniline?
The canonical SMILES for 5-(chloromethyl)-2-phenylaniline is Nc1cc(CCl)ccc1-c1ccccc1.
What is the InChIKey of 5-(chloromethyl)-2-phenylaniline?
The InChIKey is PTIGWWJCPYTDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN/c14-9-10-6-7-12(13(15)8-10)11-4-2-1-3-5-11/h1-8H,9,15H2.
What are the key properties of 5-(chloromethyl)-2-phenylaniline?
5-(chloromethyl)-2-phenylaniline has a molecular weight of 217.70 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-phenylaniline is sourced from PubChem (CID 89208885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).