1-(3-methylphenyl)adamantane

C17H22 — CID 527332

IUPAC1-(3-methylphenyl)adamantane
SMILESCc1cccc(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C17H22/c1-12-3-2-4-16(5-12)17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3
InChIKeyDEDRRRFOMKBUOO-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.46
Rot. Bonds1

About 1-(3-methylphenyl)adamantane

1-(3-methylphenyl)adamantane (PubChem CID 527332) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(3-methylphenyl)adamantane.

Molecular Properties

Compound Name1-(3-methylphenyl)adamantane
PubChem CID527332
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name1-(3-methylphenyl)adamantane
SMILESCc1cccc(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C17H22/c1-12-3-2-4-16(5-12)17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3
InChIKeyDEDRRRFOMKBUOO-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)adamantane?
The IUPAC name of 1-(3-methylphenyl)adamantane (CID 527332) is 1-(3-methylphenyl)adamantane.
What is the SMILES notation for 1-(3-methylphenyl)adamantane?
The canonical SMILES for 1-(3-methylphenyl)adamantane is Cc1cccc(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(3-methylphenyl)adamantane?
The InChIKey is DEDRRRFOMKBUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-12-3-2-4-16(5-12)17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3.
What are the key properties of 1-(3-methylphenyl)adamantane?
1-(3-methylphenyl)adamantane has a molecular weight of 226.36 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)adamantane is sourced from PubChem (CID 527332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).