4-(furan-2-yl)butan-2-amine

• ChemBase ID: 13041
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: c1(occc1)CCC(N)C
• Canonical SMILES: CC(CCc1ccco1)N
• InChI: InChI=1S/C8H13NO/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6-7H,4-5,9H2,1H3
• InChIKey: FMXPHTQMUMXJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)butan-2-amine
• IUPAC Traditional name: 4-(furan-2-yl)butan-2-amine
• Synonyms: 4-(2-furyl)-2-butanamine; 3-(2-furyl)-1-methylpropylamine; 3-Furan-2-yl-1-methyl-propylamine; 4-(furan-2-yl)butan-2-amine

Database IDs

• CAS Number: 768-57-0
• MDL Number: MFCD00520665
• PubChem SID: 160976348
• PubChem CID: 2772029

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8720579
• LogD (pH = 7.4): -1.4896663
• Log P: 1.1531583
• Molar Refractivity: 40.8511 cm^3
• Polarizability: 16.006844 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.297

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%