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

• ChemBase ID: 18189
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCN(CC1)CCCCN)C
• Canonical SMILES: NCCCCN1CCN(CC1)C
• InChI: InChI=1S/C9H21N3/c1-11-6-8-12(9-7-11)5-3-2-4-10/h2-10H2,1H3
• InChIKey: NXKRSMDVDRFSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)butan-1-amine
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)butan-1-amine
• Synonyms: 4-(4-Methyl-piperazin-1-yl)-butylamine; 4-(4-methylpiperazin-1-yl)butan-1-amine

Database IDs

• CAS Number: 4553-32-6
• MDL Number: MFCD06446886
• PubChem SID: 160981496
• PubChem CID: 6484192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.449468
• LogD (pH = 7.4): -4.475456
• Log P: -0.18237236
• Molar Refractivity: 53.498 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.062

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%