[4-(1H-imidazol-1-ylmethyl)phenyl]methanamine hydrochloride

• ChemBase ID: 258984
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: n1cn(cc1)Cc1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)Cn1cncc1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14;/h1-6,9H,7-8,12H2;1H
• InChIKey: RCKPTHOOSBOAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-imidazol-1-ylmethyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(imidazol-1-ylmethyl)phenyl]methanamine hydrochloride
• Synonyms: [4-(1H-imidazol-1-ylmethyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11857903
• PubChem SID: 164314894
• PubChem CID: 43810820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5893075
• LogD (pH = 7.4): -1.2076758
• Log P: 0.9286934
• Molar Refractivity: 56.9955 cm^3
• Polarizability: 21.875534 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 0.707

Product Information

• Purity: 95%