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

• ChemBase ID: 255527
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: c1c(Cl)cccc1CNCC
• Canonical SMILES: CCNCc1cccc(c1)Cl
• InChI: InChI=1S/C9H12ClN/c1-2-11-7-8-4-3-5-9(10)6-8/h3-6,11H,2,7H2,1H3
• InChIKey: KHDVRWXQCOMYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chlorophenyl)methyl](ethyl)amine
• IUPAC Traditional name: [(3-chlorophenyl)methyl](ethyl)amine
• Synonyms: [(3-chlorophenyl)methyl](ethyl)amine

Database IDs

• CAS Number: 39180-82-0
• MDL Number: MFCD00045195
• PubChem SID: 164311437
• PubChem CID: 457583

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.69137305
• LogD (pH = 7.4): 0.34097773
• Log P: 2.4924474
• Molar Refractivity: 48.8594 cm^3
• Polarizability: 19.239883 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%