3,4-dichloro-N-(2-phenylethyl)aniline

• ChemBase ID: 28899
• Molecular Formular: C14H13Cl2N
• Molecular Mass: 266.16572
• Monoisotopic Mass: 265.04250478
• SMILES: c1(cc(NCCc2ccccc2)ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)NCCc1ccccc1
• InChI: InChI=1S/C14H13Cl2N/c15-13-7-6-12(10-14(13)16)17-9-8-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2
• InChIKey: YXOKAPHZZGBHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-(2-phenylethyl)aniline
• IUPAC Traditional name: 3,4-dichloro-N-(2-phenylethyl)aniline
• Synonyms: 3,4-Dichloro-N-phenethylaniline

Database IDs

• MDL Number: MFCD10687578
• PubChem SID: 160992206
• PubChem CID: 18778511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.647304
• LogD (pH = 7.4): 4.6669908
• Log P: 4.667248
• Molar Refractivity: 75.229 cm^3
• Polarizability: 28.413162 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