4-({[3-(furan-2-yl)-6-methylheptyl]amino}methyl)-N,N-dimethylaniline

• ChemBase ID: 212062
• Molecular Formular: C21H32N2O
• Molecular Mass: 328.49158
• Monoisotopic Mass: 328.25146365
• SMILES: c1(occc1)C(CCC(C)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CC(CCC(c1ccco1)CCNCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C21H32N2O/c1-17(2)7-10-19(21-6-5-15-24-21)13-14-22-16-18-8-11-20(12-9-18)23(3)4/h5-6,8-9,11-12,15,17,19,22H,7,10,13-14,16H2,1-4H3
• InChIKey: XKXQLXGLMXTLEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(furan-2-yl)-6-methylheptyl]amino}methyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-({[3-(furan-2-yl)-6-methylheptyl]amino}methyl)-N,N-dimethylaniline

Database IDs

• PubChem SID: 164267972
• PubChem CID: 4839723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7309834
• LogD (pH = 7.4): 2.5202804
• Log P: 4.9873786
• Molar Refractivity: 103.0713 cm^3
• Polarizability: 39.66774 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds