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

• ChemBase ID: 13395
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: N(Cc1ccccc1C)CCCn1cncc1
• Canonical SMILES: Cc1ccccc1CNCCCn1cncc1
• InChI: InChI=1S/C14H19N3/c1-13-5-2-3-6-14(13)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: IDDDUAQICFOXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03724745
• PubChem SID: 160976702
• PubChem CID: 3152371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7297947
• LogD (pH = 7.4): -0.43684578
• Log P: 2.0119026
• Molar Refractivity: 71.1531 cm^3
• Polarizability: 27.336336 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false