(furan-2-ylmethyl)(3-methylbutyl)amine

• ChemBase ID: 35657
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: c1(occc1)CNCCC(C)C
• Canonical SMILES: CC(CCNCc1ccco1)C
• InChI: InChI=1S/C10H17NO/c1-9(2)5-6-11-8-10-4-3-7-12-10/h3-4,7,9,11H,5-6,8H2,1-2H3
• InChIKey: SALRNWVFVBHCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(3-methylbutyl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)(3-methylbutyl)amine
• Synonyms: N-(2-Furylmethyl)-N-(3-methylbutyl)amine

Database IDs

• MDL Number: MFCD09047460
• PubChem SID: 160998964
• PubChem CID: 16775041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7172263
• LogD (pH = 7.4): 0.8860263
• Log P: 2.2027595
• Molar Refractivity: 50.1191 cm^3
• Polarizability: 19.769428 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false