3-[(propan-2-yloxy)methyl]piperidine hydrochloride

• ChemBase ID: 47422
• Molecular Formular: C9H20ClNO
• Molecular Mass: 193.7142
• Monoisotopic Mass: 193.12334195
• SMILES: N1CC(COC(C)C)CCC1.Cl
• Canonical SMILES: CC(OCC1CCCNC1)C.Cl
• InChI: InChI=1S/C9H19NO.ClH/c1-8(2)11-7-9-4-3-5-10-6-9;/h8-10H,3-7H2,1-2H3;1H
• InChIKey: OKKUUZUMRIFHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yloxy)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-(isopropoxymethyl)piperidine hydrochloride
• Synonyms: 3-(Isopropoxymethyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561280
• PubChem SID: 162052185
• PubChem CID: 53409358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1853838
• LogD (pH = 7.4): -1.6704365
• Log P: 1.043848
• Molar Refractivity: 47.0555 cm^3
• Polarizability: 18.799707 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false