3-amino-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase ID: 259441
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: N1(C(=O)CCN)CCN(CC1)C
• Canonical SMILES: NCCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C8H17N3O/c1-10-4-6-11(7-5-10)8(12)2-3-9/h2-7,9H2,1H3
• InChIKey: HNWCTCGGYQCMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04116807
• PubChem SID: 164315351
• PubChem CID: 2756502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.9219885
• LogD (pH = 7.4): -3.2970674
• Log P: -1.4229337
• Molar Refractivity: 48.3685 cm^3
• Polarizability: 18.999018 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.274

Product Information

• Purity: 95%