1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-amine

• ChemBase ID: 258769
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(cncc1)CC(C(C)(C)C)N
• Canonical SMILES: NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C9H17N3/c1-9(2,3)8(10)6-12-5-4-11-7-12/h4-5,7-8H,6,10H2,1-3H3
• InChIKey: LBMYOBPKNFXLIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-amine
• IUPAC Traditional name: 1-(imidazol-1-yl)-3,3-dimethylbutan-2-amine
• Synonyms: 1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-amine

Database IDs

• CAS Number: 845290-87-1
• MDL Number: MFCD03855505
• PubChem SID: 164314679
• PubChem CID: 4310329

CALCULATED PROPERTIES

• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5734355
• LogD (pH = 7.4): -1.3550876
• Log P: 0.9635391
• Molar Refractivity: 49.6718 cm^3
• Polarizability: 19.639923 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.87

Product Information

• Purity: 95%