1-amino-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 120015
• Molecular Formular: C8H19N3O
• Molecular Mass: 173.25596
• Monoisotopic Mass: 173.15281224
• SMILES: N1(CC(O)CN)CCN(CC1)C
• Canonical SMILES: NCC(CN1CCN(CC1)C)O
• InChI: InChI=1S/C8H19N3O/c1-10-2-4-11(5-3-10)7-8(12)6-9/h8,12H,2-7,9H2,1H3
• InChIKey: WOXWEGSDODHEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(4-methylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-amino-3-(4-methylpiperazin-1-yl)propan-2-ol

Database IDs

• PubChem SID: 162214368
• PubChem CID: 16789303

CALCULATED PROPERTIES

• Acid pKa: 14.533107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.803397
• LogD (pH = 7.4): -4.1600647
• Log P: -1.3900297
• Molar Refractivity: 49.9505 cm^3
• Polarizability: 19.934505 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true