3-(furan-2-yl)-3-(2-methoxyphenyl)propan-1-amine

• ChemBase ID: 24194
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C(c1c(cccc1)OC)(c1ccco1)CCN
• Canonical SMILES: NCCC(c1ccccc1OC)c1ccco1
• InChI: InChI=1S/C14H17NO2/c1-16-13-6-3-2-5-11(13)12(8-9-15)14-7-4-10-17-14/h2-7,10,12H,8-9,15H2,1H3
• InChIKey: OTDIXAAZRDFVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-3-(2-methoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(furan-2-yl)-3-(2-methoxyphenyl)propan-1-amine
• Synonyms: 3-(furan-2-yl)-3-(2-methoxyphenyl)propan-1-amine; 3-Furan-2-yl-3-(2-methoxy-phenyl)-propylamine

Database IDs

• MDL Number: MFCD02932328
• PubChem SID: 160987501
• PubChem CID: 2921616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94167656
• LogD (pH = 7.4): -0.40526274
• Log P: 2.077689
• Molar Refractivity: 67.4621 cm^3
• Polarizability: 26.277233 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false