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

• ChemBase ID: 273425
• Molecular Formular: C9H21N3O
• Molecular Mass: 187.28254
• Monoisotopic Mass: 187.16846231
• SMILES: N1(CC(O)CNC)CCN(CC1)C
• Canonical SMILES: CNCC(CN1CCN(CC1)C)O
• InChI: InChI=1S/C9H21N3O/c1-10-7-9(13)8-12-5-3-11(2)4-6-12/h9-10,13H,3-8H2,1-2H3
• InChIKey: VCDXYRUOTHQYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00776867
• PubChem SID: 164329335
• PubChem CID: 4713460

CALCULATED PROPERTIES

• Acid pKa: 14.526023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.555944
• LogD (pH = 7.4): -3.9847846
• Log P: -0.9574493
• Molar Refractivity: 54.7251 cm^3
• Polarizability: 21.777 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.783

Product Information

• Purity: 95%