N-[1-(4-chlorophenyl)ethyl]aniline

• ChemBase ID: 234836
• Molecular Formular: C14H14ClN
• Molecular Mass: 231.72066
• Monoisotopic Mass: 231.08147713
• SMILES: N(C(c1ccc(cc1)Cl)C)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(Nc1ccccc1)C
• InChI: InChI=1S/C14H14ClN/c1-11(12-7-9-13(15)10-8-12)16-14-5-3-2-4-6-14/h2-11,16H,1H3
• InChIKey: MSQDWJPOZCOICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-chlorophenyl)ethyl]aniline
• IUPAC Traditional name: N-[1-(4-chlorophenyl)ethyl]aniline
• Synonyms: N-[1-(4-chlorophenyl)ethyl]aniline

Database IDs

• MDL Number: MFCD11138684
• PubChem SID: 164290746
• PubChem CID: 11608322

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1818666
• LogD (pH = 7.4): 4.190999
• Log P: 4.191117
• Molar Refractivity: 70.088 cm^3
• Polarizability: 26.620544 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.111

Product Information

• Purity: 95%