dibenzyl(3-chloropropyl)amine

• ChemBase ID: 54783
• Molecular Formular: C17H20ClN
• Molecular Mass: 273.8004
• Monoisotopic Mass: 273.12842733
• SMILES: N(Cc1ccccc1)(Cc1ccccc1)CCCCl
• Canonical SMILES: ClCCCN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C17H20ClN/c18-12-7-13-19(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2
• InChIKey: LHJJKBNOKYQDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl(3-chloropropyl)amine
• IUPAC Traditional name: dibenzyl(3-chloropropyl)amine
• Synonyms: N,N-Dibenzyl-3-chloro-1-propanamine

Database IDs

• CAS Number: 16045-94-6
• MDL Number: MFCD00898158
• PubChem SID: 162059546
• PubChem CID: 18482

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4536304
• LogD (pH = 7.4): 3.1969965
• Log P: 4.3635654
• Molar Refractivity: 83.422 cm^3
• Polarizability: 32.507904 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false