2-(1H-imidazol-1-ylmethyl)aniline

• ChemBase ID: 264171
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(cncc1)Cc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1Cn1cncc1
• InChI: InChI=1S/C10H11N3/c11-10-4-2-1-3-9(10)7-13-6-5-12-8-13/h1-6,8H,7,11H2
• InChIKey: QTGCFYAOEWCKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-ylmethyl)aniline
• IUPAC Traditional name: 2-(imidazol-1-ylmethyl)aniline
• Synonyms: 2-(1H-imidazol-1-ylmethyl)aniline

Database IDs

• MDL Number: MFCD09814189
• PubChem SID: 164320081
• PubChem CID: 13617875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43280095
• LogD (pH = 7.4): 0.910321
• Log P: 0.973999
• Molar Refractivity: 53.2225 cm^3
• Polarizability: 19.640402 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.228

Product Information

• Purity: 95%