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

• ChemBase ID: 254072
• Molecular Formular: C10H23N3
• Molecular Mass: 185.30972
• Monoisotopic Mass: 185.18919775
• SMILES: N1(C(C(C)C)CN)CCN(CC1)C
• Canonical SMILES: NCC(N1CCN(CC1)C)C(C)C
• InChI: InChI=1S/C10H23N3/c1-9(2)10(8-11)13-6-4-12(3)5-7-13/h9-10H,4-8,11H2,1-3H3
• InChIKey: NZOHMOAESFGOTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09259724
• PubChem SID: 164309982
• PubChem CID: 43176113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.792004
• LogD (pH = 7.4): -2.141307
• Log P: 0.5443755
• Molar Refractivity: 57.4024 cm^3
• Polarizability: 23.024387 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.023

Product Information

• Purity: 95%