N,1-diethyl-1H-imidazol-2-amine

• ChemBase ID: 117590
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(n(ccn1)CC)NCC
• Canonical SMILES: CCNc1nccn1CC
• InChI: InChI=1S/C7H13N3/c1-3-8-7-9-5-6-10(7)4-2/h5-6H,3-4H2,1-2H3,(H,8,9)
• InChIKey: LPXFBCUGAYBXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-diethyl-1H-imidazol-2-amine
• IUPAC Traditional name: N,1-diethylimidazol-2-amine
• Synonyms: N,1-diethyl-1H-imidazol-2-amine

Database IDs

• MDL Number: MFCD16653219
• PubChem SID: 162091099
• PubChem CID: 45496587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11114017
• LogD (pH = 7.4): 0.36573735
• Log P: 0.9490959
• Molar Refractivity: 43.0738 cm^3
• Polarizability: 15.563576 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.728

Product Information

• Purity: 95+%