[3-(furan-2-yl)propyl](methyl)amine

• ChemBase ID: 14860
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: c1(ccco1)CCCNC
• Canonical SMILES: CNCCCc1ccco1
• InChI: InChI=1S/C8H13NO/c1-9-6-2-4-8-5-3-7-10-8/h3,5,7,9H,2,4,6H2,1H3
• InChIKey: GKIUEIPANNQGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(furan-2-yl)propyl](methyl)amine
• IUPAC Traditional name: [3-(furan-2-yl)propyl](methyl)amine
• Synonyms: 3-(furan-2-yl)-N-methylpropan-1-amine; (3-Furan-2-yl-propyl)-methyl-amine

Database IDs

• CAS Number: 17369-80-1
• MDL Number: MFCD05239781
• PubChem SID: 160978167
• PubChem CID: 2772204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0551074
• LogD (pH = 7.4): -1.43862
• Log P: 1.1691637
• Molar Refractivity: 41.2069 cm^3
• Polarizability: 16.006855 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false