[1-(propan-2-yl)-1H-imidazol-2-yl]methanamine

• ChemBase ID: 307909
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(c(ncc1)CN)C(C)C
• Canonical SMILES: NCc1nccn1C(C)C
• InChI: InChI=1S/C7H13N3/c1-6(2)10-4-3-9-7(10)5-8/h3-4,6H,5,8H2,1-2H3
• InChIKey: VEFRQAANQSZUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)-1H-imidazol-2-yl]methanamine
• IUPAC Traditional name: (1-isopropylimidazol-2-yl)methanamine
• Synonyms: 1-(1-isopropyl-1H-imidazol-2-yl)methanamine

Database IDs

• CAS Number: 773790-38-8
• MDL Number: MFCD09910151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.385428
• LogD (pH = 7.4): -0.73800695
• Log P: 0.050769728
• Molar Refractivity: 40.8773 cm^3
• Polarizability: 15.94977 Å^3
• Polar Surface Area: 43.84 Å^2