[2-(1H-imidazol-1-yl)phenyl]methanamine

• ChemBase ID: 17416
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(n2ccnc2)c(cccc1)CN
• Canonical SMILES: NCc1ccccc1n1cncc1
• InChI: InChI=1S/C10H11N3/c11-7-9-3-1-2-4-10(9)13-6-5-12-8-13/h1-6,8H,7,11H2
• InChIKey: JHDMBRSDCFLSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(imidazol-1-yl)phenyl]methanamine
• Synonyms: 1-[2-(1H-imidazol-1-yl)phenyl]methanamine; 2-Imidazol-1-yl-benzylamine; 1-(2-Methylaminophenyl)-1H-imidazole; 2-(1H-Imidazol-1-yl)benzylamine 97%; [2-(1H-imidazol-1-yl)phenyl]methanamine

Database IDs

• CAS Number: 25373-55-1
• MDL Number: MFCD06654837
• PubChem SID: 160980723
• PubChem CID: 3161671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.610673
• LogD (pH = 7.4): -1.3762215
• Log P: 0.86217874
• Molar Refractivity: 62.4798 cm^3
• Polarizability: 20.816536 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.032

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%