1-cyclohexylpiperidin-4-amine hydrate dihydrochloride

• ChemBase ID: 89021
• Molecular Formular: C11H26Cl2N2O
• Molecular Mass: 273.24294
• Monoisotopic Mass: 272.14221882
• SMILES: N1(C2CCCCC2)CCC(N)CC1.Cl.Cl.O
• Canonical SMILES: NC1CCN(CC1)C1CCCCC1.O.Cl.Cl
• InChI: InChI=1S/C11H22N2.2ClH.H2O/c12-10-6-8-13(9-7-10)11-4-2-1-3-5-11;;;/h10-11H,1-9,12H2;2*1H;1H2
• InChIKey: MQXDQEGOVMUOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylpiperidin-4-amine hydrate dihydrochloride
• IUPAC Traditional name: 1-cyclohexylpiperidin-4-amine hydrate dihydrochloride
• Synonyms: 1-Cyclohexylpiperidin-4-amine dihydrochloride hydrate; (4-Aminopiperidin-1-yl)cyclohexane dihydrochloride hydrate; 4-Amino-1-cyclohexylpiperidine dihydrochloride hydrate

Database IDs

• CAS Number: 833486-95-6
• MDL Number: MFCD07776870
• PubChem SID: 162075907
• PubChem CID: 44119429

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.667779
• LogD (pH = 7.4): -2.7127616
• Log P: 1.2006178
• Molar Refractivity: 56.3841 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive