2-tert-butyl-1-methyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 243922
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: c1(nc2c(n1C)ccc(c2)N)C(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)C(C)(C)C
• InChI: InChI=1S/C12H17N3/c1-12(2,3)11-14-9-7-8(13)5-6-10(9)15(11)4/h5-7H,13H2,1-4H3
• InChIKey: XOQQCDMIPDEXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1-methyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-tert-butyl-1-methyl-1,3-benzodiazol-5-amine
• Synonyms: 2-tert-butyl-1-methyl-1H-1,3-benzodiazol-5-amine

Database IDs

• MDL Number: MFCD16769393
• PubChem SID: 164299832
• PubChem CID: 62507026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.28609
• LogD (pH = 7.4): 2.3237731
• Log P: 2.5768552
• Molar Refractivity: 62.7087 cm^3
• Polarizability: 24.867594 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%