4-methyl-N-(3-methylbutyl)phthalazin-1-amine

• ChemBase ID: 245584
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1nc(c2c(c1NCCC(C)C)cccc2)C
• Canonical SMILES: CC(CCNc1nnc(c2c1cccc2)C)C
• InChI: InChI=1S/C14H19N3/c1-10(2)8-9-15-14-13-7-5-4-6-12(13)11(3)16-17-14/h4-7,10H,8-9H2,1-3H3,(H,15,17)
• InChIKey: HJDXOUAVMBVSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(3-methylbutyl)phthalazin-1-amine
• IUPAC Traditional name: 4-methyl-N-(3-methylbutyl)phthalazin-1-amine
• Synonyms: 4-methyl-N-(3-methylbutyl)phthalazin-1-amine

Database IDs

• MDL Number: MFCD12423970
• PubChem SID: 164301494
• PubChem CID: 43395116

CALCULATED PROPERTIES

• Acid pKa: 19.649223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4862795
• LogD (pH = 7.4): 2.5735695
• Log P: 2.574804
• Molar Refractivity: 73.7356 cm^3
• Polarizability: 28.219141 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 4.034

Product Information

• Purity: 95%