[(2,3-dimethoxyphenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 122935
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: n1cn(cc1)CCCNCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CNCCCn2cncc2)cccc1OC
• InChI: InChI=1S/C15H21N3O2/c1-19-14-6-3-5-13(15(14)20-2)11-16-7-4-9-18-10-8-17-12-18/h3,5-6,8,10,12,16H,4,7,9,11H2,1-2H3
• InChIKey: PKLAHTRCOBERSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dimethoxyphenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: [(2,3-dimethoxyphenyl)methyl][3-(imidazol-1-yl)propyl]amine
• Synonyms: N-(2,3-dimethoxybenzyl)-3-(1H-imidazol-1-yl)propan-1-amine

Database IDs

• PubChem SID: 162217288
• PubChem CID: 17155514

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.423094
• LogD (pH = 7.4): -0.5490278
• Log P: 1.1831387
• Molar Refractivity: 79.0383 cm^3
• Polarizability: 30.58059 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true