benzyl[3-(2-chlorophenyl)propyl]amine

• ChemBase ID: 28993
• Molecular Formular: C16H18ClN
• Molecular Mass: 259.77382
• Monoisotopic Mass: 259.11277726
• SMILES: c1(c(CCCNCc2ccccc2)cccc1)Cl
• Canonical SMILES: Clc1ccccc1CCCNCc1ccccc1
• InChI: InChI=1S/C16H18ClN/c17-16-11-5-4-9-15(16)10-6-12-18-13-14-7-2-1-3-8-14/h1-5,7-9,11,18H,6,10,12-13H2
• InChIKey: NDHJYSJUXOUGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[3-(2-chlorophenyl)propyl]amine
• IUPAC Traditional name: benzyl[3-(2-chlorophenyl)propyl]amine
• Synonyms: N-Benzyl-3-(2-chlorophenyl)-1-propanamine

Database IDs

• MDL Number: MFCD10687651
• PubChem SID: 160992300
• PubChem CID: 28308156

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3799545
• LogD (pH = 7.4): 2.1573036
• Log P: 4.5933423
• Molar Refractivity: 78.0794 cm^3
• Polarizability: 30.632662 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false