{1-[3-(benzyloxy)phenyl]ethyl}dimethylamine

• ChemBase ID: 161862
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1c(cccc1C(C)N(C)C)OCc1ccccc1
• Canonical SMILES: CN(C(c1cccc(c1)OCc1ccccc1)C)C
• InChI: InChI=1S/C17H21NO/c1-14(18(2)3)16-10-7-11-17(12-16)19-13-15-8-5-4-6-9-15/h4-12,14H,13H2,1-3H3
• InChIKey: KSGZYOKUQUKFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(benzyloxy)phenyl]ethyl}dimethylamine
• IUPAC Traditional name: {1-[3-(benzyloxy)phenyl]ethyl}dimethylamine
• Synonyms: N,N,α-Trimethyl-3-(phenylmethoxy)benzenemethanamine; N-[1-(3'-Benzyloxyphenyl)ethyl]-N,N-dimethylamine

Database IDs

• CAS Number: 1111083-50-1
• PubChem SID: 162255997
• PubChem CID: 46780773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.70042324
• LogD (pH = 7.4): 2.2968976
• Log P: 3.8980196
• Molar Refractivity: 80.0953 cm^3
• Polarizability: 31.39088 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Oil