1-(4-methylpiperazin-1-yl)butan-2-amine

• ChemBase ID: 18672
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CC(N)CC)CCN(CC1)C
• Canonical SMILES: CCC(CN1CCN(CC1)C)N
• InChI: InChI=1S/C9H21N3/c1-3-9(10)8-12-6-4-11(2)5-7-12/h9H,3-8,10H2,1-2H3
• InChIKey: NBCYAZLIOUSHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)butan-2-amine
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)butan-2-amine
• Synonyms: 1-(4-Methyl-piperazin-1-ylmethyl)-propylamine; {1-[(4-methylpiperazin-1-yl)methyl]propyl}amine

Database IDs

• CAS Number: 84630-63-7
• MDL Number: MFCD06446862
• PubChem SID: 160981979
• PubChem CID: 6484672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.306523
• LogD (pH = 7.4): -2.7399852
• Log P: 0.17940265
• Molar Refractivity: 52.9308 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.148

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%