2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol

C17H23ClO2 — CID 79550111

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol
SMILESOCC(CO)(CC1CC2CCC1C2)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO2/c18-16-5-3-15(4-6-16)17(10-19,11-20)9-14-8-12-1-2-13(14)7-12/h3-6,12-14,19-20H,1-2,7-11H2
InChIKeyQSYHILDWYHJXCU-UHFFFAOYSA-N
MW294.82 g/mol
LogP3.39
Rot. Bonds5

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol

2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol (PubChem CID 79550111) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol
PubChem CID79550111
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol
SMILESOCC(CO)(CC1CC2CCC1C2)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO2/c18-16-5-3-15(4-6-16)17(10-19,11-20)9-14-8-12-1-2-13(14)7-12/h3-6,12-14,19-20H,1-2,7-11H2
InChIKeyQSYHILDWYHJXCU-UHFFFAOYSA-N
XLogP3.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-3-(2-bicyclo[2.2.1]heptanyl)-2-(4-methylphenyl)propan-1-ol
CID 106508625
2-(aminomethyl)-3-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)propan-1-ol
CID 106506969
2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane
CID 79549764
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-(2-hydroxyethyl)benzamide
CID 134126273
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-ethylbutan-1-ol
CID 79549926
(1R)-1-[(2R)-2-bicyclo[2.2.2]octanyl]-1-(4-chlorophenyl)ethanol
CID 129353905
1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromophenyl)propan-2-ol
CID 79559635
2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444757
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,5-dichlorophenyl)ethanamine
CID 43167287
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbutan-1-ol
CID 79550101
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]acetamide
CID 21174278
1-(2-bicyclo[2.2.1]heptanyl)-2-(2-methylphenyl)propan-2-amine
CID 79558859

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol (CID 79550111) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol is OCC(CO)(CC1CC2CCC1C2)c1ccc(Cl)cc1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol?
The InChIKey is QSYHILDWYHJXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c18-16-5-3-15(4-6-16)17(10-19,11-20)9-14-8-12-1-2-13(14)7-12/h3-6,12-14,19-20H,1-2,7-11H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol?
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol has a molecular weight of 294.82 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-(4-chlorophenyl)propane-1,3-diol is sourced from PubChem (CID 79550111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).