butyl[(3-chlorophenyl)methyl]amine

• ChemBase ID: 312669
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: c1c(Cl)cccc1CNCCCC
• Canonical SMILES: CCCCNCc1cccc(c1)Cl
• InChI: InChI=1S/C11H16ClN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h4-6,8,13H,2-3,7,9H2,1H3
• InChIKey: GAAGRDXHAYEBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[(3-chlorophenyl)methyl]amine
• IUPAC Traditional name: butyl[(3-chlorophenyl)methyl]amine
• Synonyms: N-(3-chlorobenzyl)-1-butanamine

Database IDs

• CAS Number: 16183-35-0
• MDL Number: MFCD05740343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.25816238
• LogD (pH = 7.4): 1.1599654
• Log P: 3.4595382
• Molar Refractivity: 57.9844 cm^3
• Polarizability: 22.929497 Å^3
• Polar Surface Area: 12.03 Å^2