2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile

C19H23NO — CID 86199575

IUPAC2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile
SMILESCOc1ccc(CC2(C#N)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C19H23NO/c1-21-18-4-2-13(3-5-18)11-19(12-20)16-7-14-6-15(9-16)10-17(19)8-14/h2-5,14-17H,6-11H2,1H3
InChIKeyADDGHWILJSVSOY-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.20
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile

2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile (PubChem CID 86199575) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile
PubChem CID86199575
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile
SMILESCOc1ccc(CC2(C#N)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C19H23NO/c1-21-18-4-2-13(3-5-18)11-19(12-20)16-7-14-6-15(9-16)10-17(19)8-14/h2-5,14-17H,6-11H2,1H3
InChIKeyADDGHWILJSVSOY-UHFFFAOYSA-N
XLogP4.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-methoxyanilino)-2-adamantyl]methanol
CID 64757082
2-[2-(4-methoxyphenyl)ethyl]adamantane
CID 158701742
1-[(4-methoxyphenyl)methyl]cyclopropan-1-amine;hydrochloride
CID 75361270
3-[(4-methoxyphenyl)methyl]azetidin-3-ol
CID 83685225
[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate
CID 11458975
2-[(4-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine;hydrochloride
CID 71756717
1-[(4-methoxyphenyl)methylsulfonyl]adamantane
CID 167898856
1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 84777463
N-[2-(4-methoxyphenyl)ethyl]adamantan-2-amine
CID 783887
(1S,6R)-1-[(4-methoxyphenyl)methyl]-3-methylbicyclo[4.1.0]heptane
CID 177443332
1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
CID 151813281
6-[(4-methoxyphenyl)methyl]bicyclo[3.1.0]hexan-6-ol
CID 79331242

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile (CID 86199575) is 2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile is COc1ccc(CC2(C#N)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile?
The InChIKey is ADDGHWILJSVSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-21-18-4-2-13(3-5-18)11-19(12-20)16-7-14-6-15(9-16)10-17(19)8-14/h2-5,14-17H,6-11H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile?
2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile has a molecular weight of 281.40 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]adamantane-2-carbonitrile is sourced from PubChem (CID 86199575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).