4-[(2-methylpropoxy)methyl]piperidine hydrochloride

• ChemBase ID: 258362
• Molecular Formular: C10H22ClNO
• Molecular Mass: 207.74078
• Monoisotopic Mass: 207.13899201
• SMILES: N1CCC(COCC(C)C)CC1.Cl
• Canonical SMILES: CC(COCC1CCNCC1)C.Cl
• InChI: InChI=1S/C10H21NO.ClH/c1-9(2)7-12-8-10-3-5-11-6-4-10;/h9-11H,3-8H2,1-2H3;1H
• InChIKey: NUBQTNJBIMTTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpropoxy)methyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(2-methylpropoxy)methyl]piperidine hydrochloride
• Synonyms: 4-(isobutoxymethyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD11857797
• PubChem SID: 164314272
• PubChem CID: 43810754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.75821
• LogD (pH = 7.4): -1.2974554
• Log P: 1.4732115
• Molar Refractivity: 51.7311 cm^3
• Polarizability: 20.644295 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.5

Product Information

• Purity: 95%