{[4-(1H-imidazol-1-ylmethyl)phenyl]methyl}(methyl)amine

• ChemBase ID: 272734
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1cn(cc1)Cc1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C12H15N3/c1-13-8-11-2-4-12(5-3-11)9-15-7-6-14-10-15/h2-7,10,13H,8-9H2,1H3
• InChIKey: NQYIUMFIFGLIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(1H-imidazol-1-ylmethyl)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(imidazol-1-ylmethyl)phenyl]methyl}(methyl)amine
• Synonyms: {[4-(1H-imidazol-1-ylmethyl)phenyl]methyl}(methyl)amine

Database IDs

• MDL Number: MFCD16761585
• PubChem SID: 164328644
• PubChem CID: 18525766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3621275
• LogD (pH = 7.4): -0.95390016
• Log P: 1.3612738
• Molar Refractivity: 61.7701 cm^3
• Polarizability: 23.721334 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.873

Product Information

• Purity: 95%