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

• ChemBase ID: 25078
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: n1n(cc(c1)CNCCOC)CC
• Canonical SMILES: COCCNCc1cnn(c1)CC
• InChI: InChI=1S/C9H17N3O/c1-3-12-8-9(7-11-12)6-10-4-5-13-2/h7-8,10H,3-6H2,1-2H3
• InChIKey: LHQXRLQFAAWQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
• IUPAC Traditional name: [(1-ethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methoxyethanamine; N-[(1-Ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)amine

Database IDs

• CAS Number: 1015845-81-4
• MDL Number: MFCD08691495
• PubChem SID: 160988385
• PubChem CID: 28063605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5500185
• LogD (pH = 7.4): -0.8835381
• Log P: 0.26928714
• Molar Refractivity: 64.0015 cm^3
• Polarizability: 20.318811 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false