1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride

C21H34ClNO — CID 15944728

IUPAC1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride
SMILESCc1ccccc1C1(CCN2CCCCC2)CCOC(C)(C)C1.Cl
InChIInChI=1S/C21H33NO.ClH/c1-18-9-5-6-10-19(18)21(12-16-23-20(2,3)17-21)11-15-22-13-7-4-8-14-22;/h5-6,9-10H,4,7-8,11-17H2,1-3H3;1H
InChIKeyIGRJZKJRYBPFBZ-UHFFFAOYSA-N
MW351.96 g/mol
LogP5.12
Rot. Bonds4

About 1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride

1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride (PubChem CID 15944728) has the molecular formula C21H34ClNO and a molecular weight of 351.96 g/mol. Its IUPAC name is 1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride
PubChem CID15944728
Molecular FormulaC21H34ClNO
Molecular Weight351.96 g/mol
Exact Mass351.23
IUPAC Name1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride
SMILESCc1ccccc1C1(CCN2CCCCC2)CCOC(C)(C)C1.Cl
InChIInChI=1S/C21H33NO.ClH/c1-18-9-5-6-10-19(18)21(12-16-23-20(2,3)17-21)11-15-22-13-7-4-8-14-22;/h5-6,9-10H,4,7-8,11-17H2,1-3H3;1H
InChIKeyIGRJZKJRYBPFBZ-UHFFFAOYSA-N
XLogP5.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.96
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride?
The IUPAC name of 1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride (CID 15944728) is 1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride?
The canonical SMILES for 1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride is Cc1ccccc1C1(CCN2CCCCC2)CCOC(C)(C)C1.Cl.
What is the InChIKey of 1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride?
The InChIKey is IGRJZKJRYBPFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO.ClH/c1-18-9-5-6-10-19(18)21(12-16-23-20(2,3)17-21)11-15-22-13-7-4-8-14-22;/h5-6,9-10H,4,7-8,11-17H2,1-3H3;1H.
What are the key properties of 1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride?
1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride has a molecular weight of 351.96 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]ethyl]piperidine;hydrochloride is sourced from PubChem (CID 15944728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).