2-{1-[(3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 53562
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N1(Cc2cc(ccc2)C)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1cccc(c1)C
• InChI: InChI=1S/C14H22N2O/c1-12-3-2-4-13(9-12)11-16-7-6-15-10-14(16)5-8-17/h2-4,9,14-15,17H,5-8,10-11H2,1H3
• InChIKey: SCCKKYWEEXYIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3-methylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[1-(3-Methylbenzyl)-2-piperazinyl]ethanol

Database IDs

• MDL Number: MFCD05870522
• PubChem SID: 162058325
• PubChem CID: 2997338

CALCULATED PROPERTIES

• Acid pKa: 15.921757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9834032
• LogD (pH = 7.4): -0.5352014
• Log P: 1.3217604
• Molar Refractivity: 71.2252 cm^3
• Polarizability: 27.942907 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false