{1-[3-(benzyloxy)phenyl]ethyl}(2H3)methylamine

• ChemBase ID: 161865
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1c(cccc1C(C)NC)OCc1ccccc1
• Canonical SMILES: CNC(c1cccc(c1)OCc1ccccc1)C
• InChI: InChI=1S/C16H19NO/c1-13(17-2)15-9-6-10-16(11-15)18-12-14-7-4-3-5-8-14/h3-11,13,17H,12H2,1-2H3
• InChIKey: GKEMNSXFQMKPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(benzyloxy)phenyl]ethyl}(^2H₃)methylamine
• IUPAC Traditional name: {1-[3-(benzyloxy)phenyl]ethyl}(^2H₃)methylamine
• Synonyms: N,α-Dimethyl-3-(phenylmethoxy)benzenemethanamine-d3; N-[1-(3'-Benzyloxyphenyl)ethyl]-N-(methyl-d3)amine

Database IDs

• CAS Number: 1189957-44-5
• PubChem SID: 162256000
• PubChem CID: 46780775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32881227
• LogD (pH = 7.4): 1.3461772
• Log P: 3.5149715
• Molar Refractivity: 74.8006 cm^3
• Polarizability: 29.543985 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Pale Brown Liquid