5-chloro-2-methyl-N-(2-phenylethyl)aniline

• ChemBase ID: 29217
• Molecular Formular: C15H16ClN
• Molecular Mass: 245.74724
• Monoisotopic Mass: 245.0971272
• SMILES: c1(cc(ccc1C)Cl)NCCc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)NCCc1ccccc1)C
• InChI: InChI=1S/C15H16ClN/c1-12-7-8-14(16)11-15(12)17-10-9-13-5-3-2-4-6-13/h2-8,11,17H,9-10H2,1H3
• InChIKey: DVCBIDNEGLATHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-N-(2-phenylethyl)aniline
• IUPAC Traditional name: 5-chloro-2-methyl-N-(2-phenylethyl)aniline
• Synonyms: 5-Chloro-2-methyl-N-phenethylaniline

Database IDs

• MDL Number: MFCD10687835
• PubChem SID: 160992524
• PubChem CID: 28308487

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.551785
• LogD (pH = 7.4): 4.5763025
• Log P: 4.5766244
• Molar Refractivity: 75.4654 cm^3
• Polarizability: 28.309097 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false