[(4-chlorophenyl)methyl](pentyl)amine

• ChemBase ID: 243356
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: c1(Cl)ccc(cc1)CNCCCCC
• Canonical SMILES: CCCCCNCc1ccc(cc1)Cl
• InChI: InChI=1S/C12H18ClN/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8,14H,2-4,9-10H2,1H3
• InChIKey: RYXSGPZPYZUXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl](pentyl)amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl](pentyl)amine
• Synonyms: N-(4-chlorobenzyl)-N-pentylamine

Database IDs

• MDL Number: MFCD04572137
• PubChem SID: 164299266
• PubChem CID: 2466110

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.69964373
• LogD (pH = 7.4): 1.5730408
• Log P: 3.904107
• Molar Refractivity: 62.5854 cm^3
• Polarizability: 24.77415 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.339

Product Information

• Purity: 95%