1-(propan-2-yl)piperidin-4-amine dihydrochloride

• ChemBase ID: 24106
• Molecular Formular: C8H20Cl2N2
• Molecular Mass: 215.1638
• Monoisotopic Mass: 214.10035401
• SMILES: N1(CCC(CC1)N)C(C)C.Cl.Cl
• Canonical SMILES: CC(N1CCC(CC1)N)C.Cl.Cl
• InChI: InChI=1S/C8H18N2.2ClH/c1-7(2)10-5-3-8(9)4-6-10;;/h7-8H,3-6,9H2,1-2H3;2*1H
• InChIKey: KRGRHIQRVYJCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-isopropylpiperidin-4-amine dihydrochloride
• Synonyms: 1-Isopropylpiperidin-4-amine, dihydrochloride; 1-Isopropyl-piperidin-4-ylamine dihydrochloride; 1-isopropylpiperidin-4-amine dihydrochloride

Database IDs

• CAS Number: 534596-29-7
• MDL Number: MFCD06796401
• PubChem SID: 160987413
• PubChem CID: 17750340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.935426
• LogD (pH = 7.4): -3.980325
• Log P: 0.17473024
• Molar Refractivity: 44.5373 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 0.232

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%