(piperidin-3-ylmethyl)(propan-2-yl)amine dihydrochloride

• ChemBase ID: 264090
• Molecular Formular: C9H22Cl2N2
• Molecular Mass: 229.19038
• Monoisotopic Mass: 228.11600407
• SMILES: N1CC(CNC(C)C)CCC1.Cl.Cl
• Canonical SMILES: CC(NCC1CCCNC1)C.Cl.Cl
• InChI: InChI=1S/C9H20N2.2ClH/c1-8(2)11-7-9-4-3-5-10-6-9;;/h8-11H,3-7H2,1-2H3;2*1H
• InChIKey: OSKYMKHLYVBEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (piperidin-3-ylmethyl)(propan-2-yl)amine dihydrochloride
• IUPAC Traditional name: isopropyl(piperidin-3-ylmethyl)amine dihydrochloride
• Synonyms: (piperidin-3-ylmethyl)(propan-2-yl)amine dihydrochloride

Database IDs

• MDL Number: MFCD13196242
• PubChem SID: 164320000
• PubChem CID: 45792486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.4065676
• LogD (pH = 7.4): -3.606057
• Log P: 0.72642016
• Molar Refractivity: 48.7364 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.551

Product Information

• Purity: 95%