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

• ChemBase ID: 47423
• Molecular Formular: C9H20ClNO
• Molecular Mass: 193.7142
• Monoisotopic Mass: 193.12334195
• SMILES: N1CCC(COC(C)C)CC1.Cl
• Canonical SMILES: CC(OCC1CCNCC1)C.Cl
• InChI: InChI=1S/C9H19NO.ClH/c1-8(2)11-7-9-3-5-10-6-4-9;/h8-10H,3-7H2,1-2H3;1H
• InChIKey: RMQJGAIWOGNYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(propan-2-yloxy)methyl]piperidine hydrochloride
• IUPAC Traditional name: 4-(isopropoxymethyl)piperidine hydrochloride
• Synonyms: 4-(Isopropoxymethyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561281
• PubChem SID: 162052186
• PubChem CID: 53409935

CALCULATED PROPERTIES

• Log P: 1.0022913
• Molar Refractivity: 47.1543 cm^3
• Polarizability: 18.799707 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.22913
• LogD (pH = 7.4): -1.7683755

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false