[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase ID: 25072
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1n(cc(c1)CNCC(C)C)C
• Canonical SMILES: CC(CNCc1cnn(c1)C)C
• InChI: InChI=1S/C9H17N3/c1-8(2)4-10-5-9-6-11-12(3)7-9/h6-8,10H,4-5H2,1-3H3
• InChIKey: SJSPCTOAIURCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: (2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: 2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine; N-Isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-amine

Database IDs

• CAS Number: 1015845-80-3
• MDL Number: MFCD08691488
• PubChem SID: 160988379
• PubChem CID: 42281904

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9647346
• LogD (pH = 7.4): -0.84688795
• Log P: 1.2037579
• Molar Refractivity: 61.9536 cm^3
• Polarizability: 19.62998 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false