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

• ChemBase ID: 25077
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: n1n(cc(c1)CNCCOC)C
• Canonical SMILES: COCCNCc1cnn(c1)C
• InChI: InChI=1S/C8H15N3O/c1-11-7-8(6-10-11)5-9-3-4-12-2/h6-7,9H,3-5H2,1-2H3
• InChIKey: QTJBDRHCCNCVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015845-60-9
• MDL Number: MFCD08691494
• PubChem SID: 160988384
• PubChem CID: 25218861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9081933
• LogD (pH = 7.4): -1.2423754
• Log P: -0.08752081
• Molar Refractivity: 59.2529 cm^3
• Polarizability: 18.479614 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false