[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl](furan-2-ylmethyl)amine

• ChemBase ID: 201958
• Molecular Formular: C18H31NO2
• Molecular Mass: 293.44424
• Monoisotopic Mass: 293.23547924
• SMILES: C1(CC(OCC1)(C)C)C(C(C)C)CCNCc1occc1
• Canonical SMILES: CC(C(C1CCOC(C1)(C)C)CCNCc1ccco1)C
• InChI: InChI=1S/C18H31NO2/c1-14(2)17(15-8-11-21-18(3,4)12-15)7-9-19-13-16-6-5-10-20-16/h5-6,10,14-15,17,19H,7-9,11-13H2,1-4H3
• InChIKey: HNVRQBGJTGWGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethyloxan-4-yl)-4-methylpentyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [3-(2,2-dimethyloxan-4-yl)-4-methylpentyl](furan-2-ylmethyl)amine

Database IDs

• PubChem SID: 164257868
• PubChem CID: 3749361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6214543
• LogD (pH = 7.4): 2.2253997
• Log P: 3.5405703
• Molar Refractivity: 87.0246 cm^3
• Polarizability: 34.46644 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds