[4-(furan-2-yl)butan-2-yl](methyl)amine

• ChemBase ID: 13596
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: c1cc(oc1)CCC(NC)C
• Canonical SMILES: CNC(CCc1ccco1)C
• InChI: InChI=1S/C9H15NO/c1-8(10-2)5-6-9-4-3-7-11-9/h3-4,7-8,10H,5-6H2,1-2H3
• InChIKey: WWFXMPUDFGFLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(furan-2-yl)butan-2-yl](methyl)amine
• IUPAC Traditional name: [4-(furan-2-yl)butan-2-yl](methyl)amine
• Synonyms: 4-(2-furyl)-N-methylbutan-2-amine; (3-Furan-2-yl-1-methyl-propyl)-methyl-amine; 4-(furan-2-yl)-N-methylbutan-2-amine

Database IDs

• CAS Number: 1593-37-9
• MDL Number: MFCD00520659
• PubChem SID: 160976903
• PubChem CID: 2772028

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6416281
• LogD (pH = 7.4): -1.0855196
• Log P: 1.5857388
• Molar Refractivity: 45.6257 cm^3
• Polarizability: 17.850517 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