[(4-chlorophenyl)methyl](ethyl)amine

• ChemBase ID: 255532
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c1(Cl)ccc(cc1)CNCC
• Canonical SMILES: CCNCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H12ClN/c1-2-11-7-8-3-5-9(10)6-4-8/h3-6,11H,2,7H2,1H3
• InChIKey: DWQGKMSNZGJKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl](ethyl)amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl](ethyl)amine
• Synonyms: [(4-chlorophenyl)methyl](ethyl)amine; (4-chlorobenzyl)ethylamine

Database IDs

• CAS Number: 69957-83-1
• MDL Number: MFCD00045212
• PubChem SID: 164311442
• PubChem CID: 580651

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6960231
• LogD (pH = 7.4): 0.30591452
• Log P: 2.4924474
• Molar Refractivity: 48.8594 cm^3
• Polarizability: 19.239265 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.752

Product Information

• Purity: 95%