4-({[3-(furan-2-yl)-3-phenylpropyl]amino}methyl)-N,N-dimethylaniline

• ChemBase ID: 200602
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: c1(occc1)C(c1ccccc1)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CNCCC(c1ccco1)c1ccccc1)C
• InChI: InChI=1S/C22H26N2O/c1-24(2)20-12-10-18(11-13-20)17-23-15-14-21(22-9-6-16-25-22)19-7-4-3-5-8-19/h3-13,16,21,23H,14-15,17H2,1-2H3
• InChIKey: JKNUJTKKBYFXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(furan-2-yl)-3-phenylpropyl]amino}methyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-({[3-(furan-2-yl)-3-phenylpropyl]amino}methyl)-N,N-dimethylaniline

Database IDs

• PubChem SID: 164256512
• PubChem CID: 3540891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.243549
• LogD (pH = 7.4): 2.0247333
• Log P: 4.5004573
• Molar Refractivity: 104.8147 cm^3
• Polarizability: 40.064754 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds