3-(1H-imidazol-1-ylmethyl)aniline

• ChemBase ID: 30820
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1cn(cc1)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Cn1cncc1
• InChI: InChI=1S/C10H11N3/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7,11H2
• InChIKey: HOZXQBSHRUITCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)aniline
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)aniline
• Synonyms: 3-(1H-imidazol-1-ylmethyl)aniline; 3-Imidazol-1-ylmethyl-phenylamine; 1-(3-Aminobenzyl)-1H-imidazole; 3-(1H-Imidazol-1-ylmethyl)aniline 97%

Database IDs

• CAS Number: 120107-85-9
• MDL Number: MFCD07801129
• PubChem SID: 160994127
• PubChem CID: 6481821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4179831
• LogD (pH = 7.4): 0.91007334
• Log P: 0.973999
• Molar Refractivity: 53.2225 cm^3
• Polarizability: 19.640154 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C
• Hydrophobicity(logP): 0.528

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 97%