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

• ChemBase ID: 35447
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: c1(c(nn(c1)C)C)CNCC
• Canonical SMILES: CCNCc1cn(nc1C)C
• InChI: InChI=1S/C8H15N3/c1-4-9-5-8-6-11(3)10-7(8)2/h6,9H,4-5H2,1-3H3
• InChIKey: WIXGONMGSHBZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](ethyl)amine
• IUPAC Traditional name: [(1,3-dimethylpyrazol-4-yl)methyl](ethyl)amine
• Synonyms: N-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)ethanamine; N-[(1,3-Dimethyl-1H-pyrazol-4-yl)methyl]-N-ethylamine

Database IDs

• MDL Number: MFCD08457675
• PubChem SID: 160998754
• PubChem CID: 16394859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6576784
• LogD (pH = 7.4): -1.31807
• Log P: 0.44763282
• Molar Refractivity: 57.5495 cm^3
• Polarizability: 17.704748 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false