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

• ChemBase ID: 25075
• Molecular Formular: C11H21N3
• Molecular Mass: 195.30454
• Monoisotopic Mass: 195.17354769
• SMILES: c1(c(n(nc1C)C)C)CNCC(C)C
• Canonical SMILES: CC(CNCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C11H21N3/c1-8(2)6-12-7-11-9(3)13-14(5)10(11)4/h8,12H,6-7H2,1-5H3
• InChIKey: PQFSUJBYPWDJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpropyl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: (2-methylpropyl)[(trimethylpyrazol-4-yl)methyl]amine
• Synonyms: N-Isobutyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)-methyl]amine; 2-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-1-amine

Database IDs

• MDL Number: MFCD08691491
• PubChem SID: 160988382
• PubChem CID: 28063601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6464498
• LogD (pH = 7.4): -0.59425616
• Log P: 1.5346894
• Molar Refractivity: 71.6948 cm^3
• Polarizability: 23.156933 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