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

• ChemBase ID: 13394
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: c1ccc(c(c1)CNCCCn1ccnc1)OC
• Canonical SMILES: COc1ccccc1CNCCCn1cncc1
• InChI: InChI=1S/C14H19N3O/c1-18-14-6-3-2-5-13(14)11-15-7-4-9-17-10-8-16-12-17/h2-3,5-6,8,10,12,15H,4,7,9,11H2,1H3
• InChIKey: AALABIFORUASAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)propyl][(2-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [3-(imidazol-1-yl)propyl][(2-methoxyphenyl)methyl]amine
• Synonyms: (3-Imidazol-1-yl-propyl)-(2-methoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD04035528
• PubChem SID: 160976701
• PubChem CID: 3152370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3023446
• LogD (pH = 7.4): -0.5121202
• Log P: 1.3408101
• Molar Refractivity: 72.5751 cm^3
• Polarizability: 28.067142 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false