[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]methanamine dihydrochloride

• ChemBase ID: 244296
• Molecular Formular: C13H27Cl2N3O
• Molecular Mass: 312.27898
• Monoisotopic Mass: 311.15311786
• SMILES: C(=O)(N1CCN(CC1)C)C1CCC(CC1)CN.Cl.Cl
• Canonical SMILES: NCC1CCC(CC1)C(=O)N1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C13H25N3O.2ClH/c1-15-6-8-16(9-7-15)13(17)12-4-2-11(10-14)3-5-12;;/h11-12H,2-10,14H2,1H3;2*1H
• InChIKey: WTKVHKZVHBKMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylpiperazine-1-carbonyl)cyclohexyl]methanamine dihydrochloride
• IUPAC Traditional name: [4-(4-methylpiperazine-1-carbonyl)cyclohexyl]methanamine dihydrochloride
• Synonyms: [4-(4-methylpiperazine-1-carbonyl)cyclohexyl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD22628497
• PubChem SID: 164300206
• PubChem CID: 71757471

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2704744
• LogD (pH = 7.4): -2.541778
• Log P: 0.199098
• Molar Refractivity: 69.5694 cm^3
• Polarizability: 27.476744 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.411

Product Information

• Purity: 95%