3-(4-methylpiperazin-1-yl)butan-1-amine

• ChemBase ID: 33381
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCN(CC1)C)C(CCN)C
• Canonical SMILES: NCCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C9H21N3/c1-9(3-4-10)12-7-5-11(2)6-8-12/h9H,3-8,10H2,1-2H3
• InChIKey: GHMGCKSGDXYVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)butan-1-amine
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)butan-1-amine
• Synonyms: 3-(4-Methyl-1-piperazinyl)-1-butanamine; 3-(4-Methylpiperazin-1-yl)butan-1-amine; 3-(4-methyl-1-piperazinyl)-1-butanamine

Database IDs

• CAS Number: 4553-30-4
• MDL Number: MFCD09864561
• PubChem SID: 160996688
• PubChem CID: 25219181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.0351987
• LogD (pH = 7.4): -3.8227606
• Log P: -0.28316
• Molar Refractivity: 53.2722 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H21N3

DETAILS

Sigma Aldrich - CBR00303

Other Notes
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Legal Information
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