2-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

• ChemBase ID: 252014
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: N1(C(C#N)c2ccc(cc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(c1ccc(cc1)O)C#N
• InChI: InChI=1S/C13H17N3O/c1-15-6-8-16(9-7-15)13(10-14)11-2-4-12(17)5-3-11/h2-5,13,17H,6-9H2,1H3
• InChIKey: PMWBLBVQEKZKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
• Synonyms: (4-hydroxyphenyl)(4-methylpiperazin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD07847854
• PubChem SID: 164307924
• PubChem CID: 16227070

CALCULATED PROPERTIES

• Acid pKa: 9.476989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92492306
• LogD (pH = 7.4): 0.76112145
• Log P: 1.0617404
• Molar Refractivity: 67.4409 cm^3
• Polarizability: 25.9832 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.251

Product Information

• Purity: 95%