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

• ChemBase ID: 18655
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(C(CN)(C)C)CCN(CC1)C
• Canonical SMILES: NCC(N1CCN(CC1)C)(C)C
• InChI: InChI=1S/C9H21N3/c1-9(2,8-10)12-6-4-11(3)5-7-12/h4-8,10H2,1-3H3
• InChIKey: IHYRJCIGQGABMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
• IUPAC Traditional name: 2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
• Synonyms: 2-methyl-2-(4-methyl-1-piperazinyl)-1-propanamine; 2-Methyl-2-(4-methyl-piperazin-1-yl)-propylamine; 2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine

Database IDs

• CAS Number: 21404-92-2
• MDL Number: MFCD05201608
• PubChem SID: 160981962
• PubChem CID: 6491345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.5833173
• LogD (pH = 7.4): -2.896809
• Log P: -0.06254307
• Molar Refractivity: 53.045 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.513

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%