1-(4,5-dimethyl-1H-imidazol-2-yl)ethan-1-amine

• ChemBase ID: 275336
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1c([nH]c(c1C)C)C(N)C
• Canonical SMILES: Cc1[nH]c(nc1C)C(N)C
• InChI: InChI=1S/C7H13N3/c1-4(8)7-9-5(2)6(3)10-7/h4H,8H2,1-3H3,(H,9,10)
• InChIKey: OJNHYZJZNFJNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethyl-1H-imidazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(4,5-dimethyl-1H-imidazol-2-yl)ethanamine
• Synonyms: 1-(4,5-dimethyl-1H-imidazol-2-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD12104977
• PubChem SID: 164331246
• PubChem CID: 43649806

CALCULATED PROPERTIES

• Acid pKa: 14.224228
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7646492
• LogD (pH = 7.4): -1.097449
• Log P: -0.046593584
• Molar Refractivity: 41.0483 cm^3
• Polarizability: 15.876118 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.28

Product Information

• Purity: 95%