N-[2-(4-chlorophenyl)ethyl]-4-methylaniline

• ChemBase ID: 28983
• Molecular Formular: C15H16ClN
• Molecular Mass: 245.74724
• Monoisotopic Mass: 245.0971272
• SMILES: N(c1ccc(cc1)C)CCc1ccc(Cl)cc1
• Canonical SMILES: Cc1ccc(cc1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN/c1-12-2-8-15(9-3-12)17-11-10-13-4-6-14(16)7-5-13/h2-9,17H,10-11H2,1H3
• InChIKey: XSCKVULEQJONOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-4-methylaniline
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-4-methylaniline
• Synonyms: N-(4-Chlorophenethyl)-4-methylaniline

Database IDs

• MDL Number: MFCD10687641
• PubChem SID: 160992290
• PubChem CID: 28308140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.365904
• LogD (pH = 7.4): 4.5732174
• Log P: 4.5766244
• Molar Refractivity: 75.4654 cm^3
• Polarizability: 28.30769 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