1-(4-methoxyphenyl)adamantane

C17H22O — CID 2802959

IUPAC1-(4-methoxyphenyl)adamantane
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H22O/c1-18-16-4-2-15(3-5-16)17-9-12-6-13(10-17)8-14(7-12)11-17/h2-5,12-14H,6-11H2,1H3
InChIKeyJVLXCCLBXVMRDG-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.16
Rot. Bonds2

About 1-(4-methoxyphenyl)adamantane

1-(4-methoxyphenyl)adamantane (PubChem CID 2802959) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)adamantane.

Molecular Properties

Compound Name1-(4-methoxyphenyl)adamantane
PubChem CID2802959
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name1-(4-methoxyphenyl)adamantane
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H22O/c1-18-16-4-2-15(3-5-16)17-9-12-6-13(10-17)8-14(7-12)11-17/h2-5,12-14H,6-11H2,1H3
InChIKeyJVLXCCLBXVMRDG-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)adamantane?
The IUPAC name of 1-(4-methoxyphenyl)adamantane (CID 2802959) is 1-(4-methoxyphenyl)adamantane.
What is the SMILES notation for 1-(4-methoxyphenyl)adamantane?
The canonical SMILES for 1-(4-methoxyphenyl)adamantane is COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)adamantane?
The InChIKey is JVLXCCLBXVMRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-18-16-4-2-15(3-5-16)17-9-12-6-13(10-17)8-14(7-12)11-17/h2-5,12-14H,6-11H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)adamantane?
1-(4-methoxyphenyl)adamantane has a molecular weight of 242.36 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)adamantane is sourced from PubChem (CID 2802959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).