{3-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}methanamine

• ChemBase ID: 255496
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c(ncc1)C)Cc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)Cn1ccnc1C
• InChI: InChI=1S/C12H15N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,8-9,13H2,1H3
• InChIKey: DVUPGUAHJJFIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(2-methylimidazol-1-yl)methyl]phenyl}methanamine
• Synonyms: 1-{3-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09728395
• PubChem SID: 164311406
• PubChem CID: 16781696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9447222
• LogD (pH = 7.4): -1.2406161
• Log P: 1.0517582
• Molar Refractivity: 61.4362 cm^3
• Polarizability: 23.641476 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.976

Product Information

• Purity: 95%