1-amino-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide dihydrochloride

• ChemBase ID: 242129
• Molecular Formular: C12H27Cl2N3O
• Molecular Mass: 300.26828
• Monoisotopic Mass: 299.15311786
• SMILES: C(=O)(C1(N)CCCCC1)NCCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCNC(=O)C1(N)CCCCC1)C.Cl.Cl
• InChI: InChI=1S/C12H25N3O.2ClH/c1-15(2)10-6-9-14-11(16)12(13)7-4-3-5-8-12;;/h3-10,13H2,1-2H3,(H,14,16);2*1H
• InChIKey: LJTOQOACOFJYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide dihydrochloride
• IUPAC Traditional name: 1-amino-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide dihydrochloride
• Synonyms: 1-amino-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD22565985
• PubChem SID: 164298039
• PubChem CID: 71756947

CALCULATED PROPERTIES

• Acid pKa: 16.031086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.7764215
• LogD (pH = 7.4): -2.878621
• Log P: 0.37527984
• Molar Refractivity: 66.6608 cm^3
• Polarizability: 26.364353 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.195

Product Information

• Purity: 95%