[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine

• ChemBase ID: 122055
• Molecular Formular: C12H25N3
• Molecular Mass: 211.347
• Monoisotopic Mass: 211.20484782
• SMILES: N1(C2(CN)CCCCC2)CCN(CC1)C
• Canonical SMILES: NCC1(CCCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C12H25N3/c1-14-7-9-15(10-8-14)12(11-13)5-3-2-4-6-12/h2-11,13H2,1H3
• InChIKey: JVUTULSYUBFRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine
• IUPAC Traditional name: [1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine
• Synonyms: (1-(4-methylpiperazin-1-yl)cyclohexyl)methanamine; 1-[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine

Database IDs

• CAS Number: 41805-59-8
• MDL Number: MFCD05201359
• PubChem SID: 162216408
• PubChem CID: 7018132

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.407002
• LogD (pH = 7.4): -1.857756
• Log P: 0.96334445
• Molar Refractivity: 64.8918 cm^3
• Polarizability: 25.977915 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true