[3-(furan-2-yl)-6-methylheptyl][(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase ID: 211470
• Molecular Formular: C21H29NO
• Molecular Mass: 311.46106
• Monoisotopic Mass: 311.22491455
• SMILES: c1(occc1)C(CCC(C)C)CCNC/C=C/c1ccccc1
• Canonical SMILES: CC(CCC(c1ccco1)CCNC/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H29NO/c1-18(2)12-13-20(21-11-7-17-23-21)14-16-22-15-6-10-19-8-4-3-5-9-19/h3-11,17-18,20,22H,12-16H2,1-2H3/b10-6+
• InChIKey: DTNUQKLVXWBJHG-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(furan-2-yl)-6-methylheptyl][(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC Traditional name: [3-(furan-2-yl)-6-methylheptyl][(2E)-3-phenylprop-2-en-1-yl]amine

Database IDs

• PubChem SID: 164267380
• PubChem CID: 6217168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3132946
• LogD (pH = 7.4): 3.391968
• Log P: 5.48925
• Molar Refractivity: 98.9613 cm^3
• Polarizability: 38.39608 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds