4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol

C14H22ClNO — CID 89053225

IUPAC4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol
SMILESCC1(C)CNCCC1(O)CC1=CCC(Cl)C=C1
InChIInChI=1S/C14H22ClNO/c1-13(2)10-16-8-7-14(13,17)9-11-3-5-12(15)6-4-11/h3-5,12,16-17H,6-10H2,1-2H3
InChIKeyWYTMHXVDGIIOIA-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.62
Rot. Bonds2

About 4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol

4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol (PubChem CID 89053225) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol
PubChem CID89053225
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol
SMILESCC1(C)CNCCC1(O)CC1=CCC(Cl)C=C1
InChIInChI=1S/C14H22ClNO/c1-13(2)10-16-8-7-14(13,17)9-11-3-5-12(15)6-4-11/h3-5,12,16-17H,6-10H2,1-2H3
InChIKeyWYTMHXVDGIIOIA-UHFFFAOYSA-N
XLogP2.62
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol?
The IUPAC name of 4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol (CID 89053225) is 4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol.
What is the SMILES notation for 4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol?
The canonical SMILES for 4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol is CC1(C)CNCCC1(O)CC1=CCC(Cl)C=C1.
What is the InChIKey of 4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol?
The InChIKey is WYTMHXVDGIIOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-13(2)10-16-8-7-14(13,17)9-11-3-5-12(15)6-4-11/h3-5,12,16-17H,6-10H2,1-2H3.
What are the key properties of 4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol?
4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol has a molecular weight of 255.79 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorocyclohexa-1,5-dien-1-yl)methyl]-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 89053225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).