[3-(1H-imidazol-1-yl)phenyl]methanamine

• ChemBase ID: 275449
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(cncc1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)n1cncc1
• InChI: InChI=1S/C10H11N3/c11-7-9-2-1-3-10(6-9)13-5-4-12-8-13/h1-6,8H,7,11H2
• InChIKey: XTMGJUHDNSODLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(imidazol-1-yl)phenyl]methanamine
• Synonyms: (3-(1H-Imidazol-1-yl)phenyl)methanamine; [3-(1H-imidazol-1-yl)phenyl]methanamine

Database IDs

• CAS Number: 1311315-11-3
• MDL Number: MFCD18917359
• PubChem SID: 164331359
• PubChem CID: 53414324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6007411
• LogD (pH = 7.4): -1.789346
• Log P: 0.3781
• Molar Refractivity: 62.4798 cm^3
• Polarizability: 20.81548 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%; 95+%