[1-(furan-2-yl)ethyl](3-methylbutyl)amine

• ChemBase ID: 35642
• Molecular Formular: C11H19NO
• Molecular Mass: 181.27466
• Monoisotopic Mass: 181.14666423
• SMILES: c1(occc1)C(NCCC(C)C)C
• Canonical SMILES: CC(CCNC(c1ccco1)C)C
• InChI: InChI=1S/C11H19NO/c1-9(2)6-7-12-10(3)11-5-4-8-13-11/h4-5,8-10,12H,6-7H2,1-3H3
• InChIKey: PSOYPKPGCHCPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(furan-2-yl)ethyl](3-methylbutyl)amine
• IUPAC Traditional name: [1-(furan-2-yl)ethyl](3-methylbutyl)amine
• Synonyms: N-[1-(2-Furyl)ethyl]-N-(3-methylbutyl)amine

Database IDs

• MDL Number: MFCD11143211
• PubChem SID: 160998949
• PubChem CID: 25219736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.33955228
• LogD (pH = 7.4): 1.2293186
• Log P: 2.6193345
• Molar Refractivity: 54.5379 cm^3
• Polarizability: 21.614006 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