N-[(3-chlorophenyl)methyl]-2,3-dimethylaniline

• ChemBase ID: 29103
• Molecular Formular: C15H16ClN
• Molecular Mass: 245.74724
• Monoisotopic Mass: 245.0971272
• SMILES: c1(c(NCc2cc(Cl)ccc2)cccc1C)C
• Canonical SMILES: Clc1cccc(c1)CNc1cccc(c1C)C
• InChI: InChI=1S/C15H16ClN/c1-11-5-3-8-15(12(11)2)17-10-13-6-4-7-14(16)9-13/h3-9,17H,10H2,1-2H3
• InChIKey: MDTHIPUFQRDMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-2,3-dimethylaniline
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-2,3-dimethylaniline
• Synonyms: N-(3-Chlorobenzyl)-2,3-dimethylaniline

Database IDs

• MDL Number: MFCD06408364
• PubChem SID: 160992410
• PubChem CID: 4711788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7890267
• LogD (pH = 7.4): 4.8012266
• Log P: 4.8013844
• Molar Refractivity: 75.7516 cm^3
• Polarizability: 28.308338 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false