butyl[(2-chlorophenyl)methyl]amine

• ChemBase ID: 268501
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: c1(c(Cl)cccc1)CNCCCC
• Canonical SMILES: CCCCNCc1ccccc1Cl
• InChI: InChI=1S/C11H16ClN/c1-2-3-8-13-9-10-6-4-5-7-11(10)12/h4-7,13H,2-3,8-9H2,1H3
• InChIKey: PUEUFOKKVOOXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[(2-chlorophenyl)methyl]amine
• IUPAC Traditional name: butyl[(2-chlorophenyl)methyl]amine
• Synonyms: butyl[(2-chlorophenyl)methyl]amine; N-(2-chlorobenzyl)butan-1-amine

Database IDs

• CAS Number: 16183-39-4
• MDL Number: MFCD07407515
• PubChem SID: 164324411
• PubChem CID: 485398

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3633044
• LogD (pH = 7.4): 1.7243985
• Log P: 3.4595382
• Molar Refractivity: 57.9844 cm^3
• Polarizability: 22.933558 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.81

Product Information

• Purity: 95%