[4-(chloromethyl)phenyl]methanamine

• ChemBase ID: 90803
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: NCc1ccc(cc1)CCl
• Canonical SMILES: NCc1ccc(cc1)CCl
• InChI: InChI=1S/C8H10ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5-6,10H2
• InChIKey: HTRVZYIRGNFKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(chloromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-(chloromethyl)phenyl]methanamine
• Synonyms: 1-[4-(Chloromethyl)phenyl]methylamine; 4-(Chloromethyl)benzylamine 97%

Database IDs

• MDL Number: MFCD03410974
• PubChem SID: 162077534
• PubChem CID: 19358827

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3015307
• LogD (pH = 7.4): -0.36144915
• Log P: 1.6862563
• Molar Refractivity: 44.3983 cm^3
• Polarizability: 17.345606 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true