[3-(2,4-dichlorophenyl)propyl](methyl)amine

• ChemBase ID: 808771
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: N(C)CCCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: CNCCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H13Cl2N/c1-13-6-2-3-8-4-5-9(11)7-10(8)12/h4-5,7,13H,2-3,6H2,1H3
• InChIKey: AFOXBJMTVXJFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,4-dichlorophenyl)propyl](methyl)amine
• IUPAC Traditional name: [3-(2,4-dichlorophenyl)propyl](methyl)amine
• Synonyms: [3-(2,4-DICHLORO-PHENYL)-PROPYL]-METHYL-AMINE

Database IDs

• CAS Number: 459872-45-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2453051
• LogD (pH = 7.4): 0.79630023
• Log P: 3.472914
• Molar Refractivity: 58.2716 cm^3
• Polarizability: 22.870863 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%