4-[(2-methyl-1H-imidazol-1-yl)methyl]aniline

• ChemBase ID: 30826
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c(ncc1)C)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cn1ccnc1C
• InChI: InChI=1S/C11H13N3/c1-9-13-6-7-14(9)8-10-2-4-11(12)5-3-10/h2-7H,8,12H2,1H3
• InChIKey: KWSBIEFIWQOXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-1H-imidazol-1-yl)methyl]aniline
• IUPAC Traditional name: 4-[(2-methylimidazol-1-yl)methyl]aniline
• Synonyms: 4-[(2-methyl-1H-imidazol-1-yl)methyl]aniline; 4-(2-Methylimidazol-1-ylmethyl)phenylamine; 4-(2-Methyl-imidazol-1-ylmethyl)-phenylamine

Database IDs

• CAS Number: 772311-98-5
• MDL Number: MFCD06797794
• PubChem SID: 160994133
• PubChem CID: 9990004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.029330794
• LogD (pH = 7.4): 0.8656505
• Log P: 1.0970638
• Molar Refractivity: 57.6632 cm^3
• Polarizability: 21.40481 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.547

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%