3-[2-methoxy-4-(prop-2-en-1-yl)phenoxymethyl]piperidine hydrochloride

• ChemBase ID: 47038
• Molecular Formular: C16H24ClNO2
• Molecular Mass: 297.82026
• Monoisotopic Mass: 297.14955669
• SMILES: c1(c(OCC2CNCCC2)ccc(c1)CC=C)OC.Cl
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OCC1CCCNC1.Cl
• InChI: InChI=1S/C16H23NO2.ClH/c1-3-5-13-7-8-15(16(10-13)18-2)19-12-14-6-4-9-17-11-14;/h3,7-8,10,14,17H,1,4-6,9,11-12H2,2H3;1H
• InChIKey: JQKQQHPHPKZIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methoxy-4-(prop-2-en-1-yl)phenoxymethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-methoxy-4-(prop-2-en-1-yl)phenoxymethyl]piperidine hydrochloride
• Synonyms: 4-Allyl-2-methoxyphenyl 3-piperidinylmethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560925
• PubChem SID: 162051801
• PubChem CID: 56830914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3194975
• LogD (pH = 7.4): 0.33809024
• Log P: 2.9023898
• Molar Refractivity: 78.1473 cm^3
• Polarizability: 30.663805 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false