tert-butyl N-[(4-methylpiperazin-2-yl)methyl]carbamate

• ChemBase ID: 236036
• Molecular Formular: C11H23N3O2
• Molecular Mass: 229.31922
• Monoisotopic Mass: 229.17902699
• SMILES: C(=O)(NCC1NCCN(C1)C)OC(C)(C)C
• Canonical SMILES: CN1CCNC(C1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H23N3O2/c1-11(2,3)16-10(15)13-7-9-8-14(4)6-5-12-9/h9,12H,5-8H2,1-4H3,(H,13,15)
• InChIKey: ZXJIRAYROLCSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-methylpiperazin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-methylpiperazin-2-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(4-methylpiperazin-2-yl)methyl]carbamate

Database IDs

• MDL Number: MFCD22035429
• PubChem SID: 164291946
• PubChem CID: 71695400

CALCULATED PROPERTIES

• Acid pKa: 15.273525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.518997
• LogD (pH = 7.4): -0.8352254
• Log P: 0.40912175
• Molar Refractivity: 63.2365 cm^3
• Polarizability: 25.220654 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.956

Product Information

• Purity: 95%