2-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine

• ChemBase ID: 260121
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CC(CN)C)CCN(CC1)C
• Canonical SMILES: NCC(CN1CCN(CC1)C)C
• InChI: InChI=1S/C9H21N3/c1-9(7-10)8-12-5-3-11(2)4-6-12/h9H,3-8,10H2,1-2H3
• InChIKey: XXSQACLXBZQBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09901920
• PubChem SID: 164316031
• PubChem CID: 17609128

CALCULATED PROPERTIES

• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.9169407
• LogD (pH = 7.4): -3.720499
• Log P: -0.22041146
• Molar Refractivity: 53.2698 cm^3
• Polarizability: 21.17821 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.631

Product Information

• Purity: 95%