[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase ID: 25082
• Molecular Formular: C12H23N3
• Molecular Mass: 209.33112
• Monoisotopic Mass: 209.18919775
• SMILES: c1(c(n(nc1C)CC)C)CNCC(C)C
• Canonical SMILES: CCn1nc(c(c1C)CNCC(C)C)C
• InChI: InChI=1S/C12H23N3/c1-6-15-11(5)12(10(4)14-15)8-13-7-9(2)3/h9,13H,6-8H2,1-5H3
• InChIKey: SEZGWOUJYXTBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methylpropyl)amine
• Synonyms: N-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-isobutylamine

Database IDs

• MDL Number: MFCD09971860
• PubChem SID: 160988389
• PubChem CID: 28307363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2893394
• LogD (pH = 7.4): -0.2355643
• Log P: 1.8914974
• Molar Refractivity: 76.4434 cm^3
• Polarizability: 25.001553 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false