2-(1-methyl-1H-imidazol-2-yl)ethan-1-amine

• ChemBase ID: 262205
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: c1(n(ccn1)C)CCN
• Canonical SMILES: NCCc1nccn1C
• InChI: InChI=1S/C6H11N3/c1-9-5-4-8-6(9)2-3-7/h4-5H,2-3,7H2,1H3
• InChIKey: XCKQBMQJPNDJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-methylimidazol-2-yl)ethanamine
• Synonyms: 2-(1-methyl-1H-imidazol-2-yl)ethanamine; 2-(1-methyl-1H-imidazol-2-yl)ethan-1-amine

Database IDs

• CAS Number: 87786-06-9
• MDL Number: MFCD06660875
• PubChem SID: 164318115
• PubChem CID: 159158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2791142
• LogD (pH = 7.4): -2.743007
• Log P: -0.48560053
• Molar Refractivity: 36.4093 cm^3
• Polarizability: 14.031616 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.952

Product Information

• Purity: 95%; 98%