3-(4-methoxyphenyl)-2-phenylpropan-1-amine

• ChemBase ID: 11392
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: C(Cc1ccc(cc1)OC)(c1ccccc1)CN
• Canonical SMILES: NCC(c1ccccc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H19NO/c1-18-16-9-7-13(8-10-16)11-15(12-17)14-5-3-2-4-6-14/h2-10,15H,11-12,17H2,1H3
• InChIKey: VELZFQMCEACGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-phenylpropan-1-amine
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-phenylpropan-1-amine
• Synonyms: 3-(4-Methoxy-phenyl)-2-phenyl-propylamine

Database IDs

• MDL Number: MFCD03274501
• PubChem SID: 160974699
• PubChem CID: 3145402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16377142
• LogD (pH = 7.4): 0.87312883
• Log P: 3.1733496
• Molar Refractivity: 74.9172 cm^3
• Polarizability: 29.389603 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false