[(2,4-dimethoxyphenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 13388
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c1c(cc(c(c1)CNCCCn1ccnc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNCCCn1cncc1
• InChI: InChI=1S/C15H21N3O2/c1-19-14-5-4-13(15(10-14)20-2)11-16-6-3-8-18-9-7-17-12-18/h4-5,7,9-10,12,16H,3,6,8,11H2,1-2H3
• InChIKey: PYBVPDCTVHLTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dimethoxyphenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: [(2,4-dimethoxyphenyl)methyl][3-(imidazol-1-yl)propyl]amine
• Synonyms: (2,4-Dimethoxy-benzyl)-(3-imidazol-1-yl-propyl)-amine

Database IDs

• MDL Number: MFCD03724741
• PubChem SID: 160976695
• PubChem CID: 3152364

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4372482
• LogD (pH = 7.4): -0.5924761
• Log P: 1.1831387
• Molar Refractivity: 79.0383 cm^3
• Polarizability: 30.579044 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false