[(3-chlorophenyl)methyl](hexadecyl)amine

• ChemBase ID: 28888
• Molecular Formular: C23H40ClN
• Molecular Mass: 366.0234
• Monoisotopic Mass: 365.28492797
• SMILES: c1c(Cl)cccc1CNCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCNCc1cccc(c1)Cl
• InChI: InChI=1S/C23H40ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-21-22-17-16-18-23(24)20-22/h16-18,20,25H,2-15,19,21H2,1H3
• InChIKey: AGFCXNFJWLGIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chlorophenyl)methyl](hexadecyl)amine
• IUPAC Traditional name: [(3-chlorophenyl)methyl](hexadecyl)amine
• Synonyms: N-(3-Chlorobenzyl)-1-hexadecanamine

Database IDs

• MDL Number: MFCD10687571
• PubChem SID: 160992195
• PubChem CID: 46736160

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.5930233
• LogD (pH = 7.4): 6.495155
• Log P: 8.794362
• Molar Refractivity: 113.1964 cm^3
• Polarizability: 45.08205 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false