2-[4-(4-amino-3-methylphenyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 47886
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: N1(c2cc(c(cc2)N)C)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(c(c1)C)N
• InChI: InChI=1S/C13H21N3O/c1-11-10-12(2-3-13(11)14)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9,14H2,1H3
• InChIKey: NRASMMUNZMWRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-amino-3-methylphenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-amino-3-methylphenyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(4-Amino-3-methylphenyl)-1-piperazinyl]-1-ethanol

Database IDs

• MDL Number: MFCD12421859
• PubChem SID: 162052649
• PubChem CID: 43501334

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6994498
• LogD (pH = 7.4): 0.3128449
• Log P: 0.9228027
• Molar Refractivity: 72.5706 cm^3
• Polarizability: 26.83804 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false