3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine

• ChemBase ID: 120336
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: c1(occc1)C(c1ccc(cc1)C)CCN
• Canonical SMILES: NCCC(c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C14H17NO/c1-11-4-6-12(7-5-11)13(8-9-15)14-3-2-10-16-14/h2-7,10,13H,8-9,15H2,1H3
• InChIKey: PNKALXSRPWFOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine
• IUPAC Traditional name: 3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine
• Synonyms: 3-(furan-2-yl)-3-(p-tolyl)propan-1-amine

Database IDs

• PubChem SID: 162214689
• PubChem CID: 2771861

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.27058545
• LogD (pH = 7.4): 0.265795
• Log P: 2.7487814
• Molar Refractivity: 66.0401 cm^3
• Polarizability: 25.543823 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true