(2-phenylethyl)({[2-(prop-2-en-1-yloxy)phenyl]methyl})amine hydrochloride

• ChemBase ID: 243638
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: c1(c(OCC=C)cccc1)CNCCc1ccccc1.Cl
• Canonical SMILES: C=CCOc1ccccc1CNCCc1ccccc1.Cl
• InChI: InChI=1S/C18H21NO.ClH/c1-2-14-20-18-11-7-6-10-17(18)15-19-13-12-16-8-4-3-5-9-16;/h2-11,19H,1,12-15H2;1H
• InChIKey: KEPLUHVPNNXBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylethyl)({[2-(prop-2-en-1-yloxy)phenyl]methyl})amine hydrochloride
• IUPAC Traditional name: (2-phenylethyl)({[2-(prop-2-en-1-yloxy)phenyl]methyl})amine hydrochloride
• Synonyms: N-[2-(allyloxy)benzyl]-N-(2-phenylethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD07701113
• PubChem SID: 164299548
• PubChem CID: 16248547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9870005
• LogD (pH = 7.4): 2.252275
• Log P: 4.1183076
• Molar Refractivity: 84.2995 cm^3
• Polarizability: 32.930885 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.3

Product Information

• Purity: 95%
• Salt Data: HCl