N,1-bis(propan-2-yl)-1H-imidazol-2-amine

• ChemBase ID: 117591
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(n(ccn1)C(C)C)NC(C)C
• Canonical SMILES: CC(Nc1nccn1C(C)C)C
• InChI: InChI=1S/C9H17N3/c1-7(2)11-9-10-5-6-12(9)8(3)4/h5-8H,1-4H3,(H,10,11)
• InChIKey: GJSNQPLZZPGWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-bis(propan-2-yl)-1H-imidazol-2-amine
• IUPAC Traditional name: N,1-diisopropylimidazol-2-amine
• Synonyms: N,1-diisopropyl-1H-imidazol-2-amine

Database IDs

• MDL Number: MFCD16653220
• PubChem SID: 162102498
• PubChem CID: 45496588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7236408
• LogD (pH = 7.4): 1.225772
• Log P: 1.782246
• Molar Refractivity: 51.9114 cm^3
• Polarizability: 19.247025 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.652

Product Information

• Purity: 95+%