1-(propan-2-yl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 273941
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)N
• Canonical SMILES: CC(n1c(N)nc2c1cccc2)C
• InChI: InChI=1S/C10H13N3/c1-7(2)13-9-6-4-3-5-8(9)12-10(13)11/h3-7H,1-2H3,(H2,11,12)
• InChIKey: UDJSHISPNDRJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-isopropyl-1,3-benzodiazol-2-amine
• Synonyms: 1-(propan-2-yl)-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD00159972
• PubChem SID: 164329851
• PubChem CID: 2773196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72277576
• LogD (pH = 7.4): 1.5333399
• Log P: 2.111887
• Molar Refractivity: 53.2063 cm^3
• Polarizability: 21.257921 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.134

Product Information

• Purity: 95%