(2-methyl-1-phenyl-1H-imidazol-5-yl)methanamine

• ChemBase ID: 276735
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c(ncc1CN)C)c1ccccc1
• Canonical SMILES: NCc1cnc(n1c1ccccc1)C
• InChI: InChI=1S/C11H13N3/c1-9-13-8-11(7-12)14(9)10-5-3-2-4-6-10/h2-6,8H,7,12H2,1H3
• InChIKey: XOBFSIKFUWUCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-1-phenyl-1H-imidazol-5-yl)methanamine
• IUPAC Traditional name: (2-methyl-3-phenylimidazol-4-yl)methanamine
• Synonyms: (2-methyl-1-phenyl-1H-imidazol-5-yl)methanamine

Database IDs

• MDL Number: MFCD20731095
• PubChem SID: 164332645
• PubChem CID: 56828018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0617561
• LogD (pH = 7.4): -0.923377
• Log P: 0.4251
• Molar Refractivity: 66.798 cm^3
• Polarizability: 22.582142 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%