[3-(4-chlorophenyl)propyl](methyl)amine

• ChemBase ID: 808755
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: N(C)CCCc1ccc(cc1)Cl
• Canonical SMILES: CNCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C10H14ClN/c1-12-8-2-3-9-4-6-10(11)7-5-9/h4-7,12H,2-3,8H2,1H3
• InChIKey: RQPXUYVJBRRZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)propyl](methyl)amine
• IUPAC Traditional name: [3-(4-chlorophenyl)propyl](methyl)amine
• Synonyms: [3-(4-CHLORO-PHENYL)-PROPYL]-METHYL-AMINE

Database IDs

• CAS Number: 90944-90-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.36038187
• LogD (pH = 7.4): 0.15412033
• Log P: 2.8688693
• Molar Refractivity: 53.4668 cm^3
• Polarizability: 21.00596 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%