(1-benzyl-1H-imidazol-2-yl)methanamine

• ChemBase ID: 24824
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c(ncc1)CN)Cc1ccccc1
• Canonical SMILES: NCc1nccn1Cc1ccccc1
• InChI: InChI=1S/C11H13N3/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9,12H2
• InChIKey: WAKASDKZDPCQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (1-benzylimidazol-2-yl)methanamine
• Synonyms: 1-(1-benzyl-1H-imidazol-2-yl)methanamine; (1-benzyl-1H-imidazol-2-yl)methanamine; (1-Benzyl-1H-imidazol-2-yl)methylamine

Database IDs

• CAS Number: 26163-58-6
• MDL Number: MFCD03086167
• PubChem SID: 160988131
• PubChem CID: 13478011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4343737
• LogD (pH = 7.4): 0.21428652
• Log P: 1.0018599
• Molar Refractivity: 56.3225 cm^3
• Polarizability: 21.877861 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.457

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%