4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]aniline

• ChemBase ID: 242640
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1n(cc(c1)CNc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)NCc1cnn(c1)C
• InChI: InChI=1S/C12H15N3/c1-10-3-5-12(6-4-10)13-7-11-8-14-15(2)9-11/h3-6,8-9,13H,7H2,1-2H3
• InChIKey: UAEAAOLDPQVDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]aniline
• IUPAC Traditional name: 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
• Synonyms: 4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]aniline

Database IDs

• MDL Number: MFCD04968266
• PubChem SID: 164298550
• PubChem CID: 19618987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0880888
• LogD (pH = 7.4): 2.1114721
• Log P: 2.1117785
• Molar Refractivity: 74.809 cm^3
• Polarizability: 23.240932 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.703

Product Information

• Purity: 95%