methyl(4-phenylbutyl)amine hydrochloride

• ChemBase ID: 76143
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: N(CCCCc1ccccc1)C.Cl
• Canonical SMILES: CNCCCCc1ccccc1.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-12-10-6-5-9-11-7-3-2-4-8-11;/h2-4,7-8,12H,5-6,9-10H2,1H3;1H
• InChIKey: TVBSRDQPDKLCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(4-phenylbutyl)amine hydrochloride
• IUPAC Traditional name: methyl(4-phenylbutyl)amine hydrochloride
• Synonyms: N-Methyl-4-phenylbutan-1-amine hydrochloride; (4-Phenylbutyl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD08445574
• PubChem SID: 162041058
• PubChem CID: 17749873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5258359
• LogD (pH = 7.4): -0.18020897
• Log P: 2.7093933
• Molar Refractivity: 53.263 cm^3
• Polarizability: 21.059532 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant