1-benzyladamantane

C17H22 — CID 584912

IUPAC1-benzyladamantane
SMILESc1ccc(CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H22/c1-2-4-13(5-3-1)9-17-10-14-6-15(11-17)8-16(7-14)12-17/h1-5,14-16H,6-12H2
InChIKeyOFLIQILVJSTLDM-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.45
Rot. Bonds2

About 1-benzyladamantane

1-benzyladamantane (PubChem CID 584912) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-benzyladamantane.

Molecular Properties

Compound Name1-benzyladamantane
PubChem CID584912
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name1-benzyladamantane
SMILESc1ccc(CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H22/c1-2-4-13(5-3-1)9-17-10-14-6-15(11-17)8-16(7-14)12-17/h1-5,14-16H,6-12H2
InChIKeyOFLIQILVJSTLDM-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Fenbutatin oxide
CID 16683004
Triphenylethylene
CID 6025
Benzene, 1,1',1'',1'''-(1,3-butadiene-1,4-diylidene)tetrakis-
CID 74060
Triphenylmethane
CID 10614
Triptycene
CID 92764
1,1,1-Triphenylethane
CID 78926
Quaterphenyl
CID 14422
Tetraphenylethylene
CID 69437
1,3,5-Triphenylbenzene
CID 11930
1,4-Dicyclohexylbenzene
CID 70664
1,1,2,2-Tetraphenylethane
CID 136454
p-(1-Adamantyl)toluene
CID 300774

Frequently Asked Questions

What is the IUPAC name of 1-benzyladamantane?
The IUPAC name of 1-benzyladamantane (CID 584912) is 1-benzyladamantane.
What is the SMILES notation for 1-benzyladamantane?
The canonical SMILES for 1-benzyladamantane is c1ccc(CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-benzyladamantane?
The InChIKey is OFLIQILVJSTLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-2-4-13(5-3-1)9-17-10-14-6-15(11-17)8-16(7-14)12-17/h1-5,14-16H,6-12H2.
What are the key properties of 1-benzyladamantane?
1-benzyladamantane has a molecular weight of 226.36 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyladamantane is sourced from PubChem (CID 584912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).