1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile

C16H21NO — CID 82130259

IUPAC1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile
SMILESCc1ccc(C)c(OCC2(C#N)CCCCC2)c1
InChIInChI=1S/C16H21NO/c1-13-6-7-14(2)15(10-13)18-12-16(11-17)8-4-3-5-9-16/h6-7,10H,3-5,8-9,12H2,1-2H3
InChIKeyFSEVGZIIVQSCAL-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.16
Rot. Bonds3

About 1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile

1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile (PubChem CID 82130259) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile
PubChem CID82130259
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile
SMILESCc1ccc(C)c(OCC2(C#N)CCCCC2)c1
InChIInChI=1S/C16H21NO/c1-13-6-7-14(2)15(10-13)18-12-16(11-17)8-4-3-5-9-16/h6-7,10H,3-5,8-9,12H2,1-2H3
InChIKeyFSEVGZIIVQSCAL-UHFFFAOYSA-N
XLogP4.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile
CID 94697357
1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80601404
1-[(2-methoxy-5-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 65376622
1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65377840
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate
CID 112814367
(2,5-dimethylphenoxy)methanamine
CID 89376053
3-(2,5-dimethylphenoxy)-2-methylpropanenitrile
CID 43174872
(2,5-dimethylphenoxy)methanol;ethane
CID 143103425
1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane
CID 65010357
2-[1-[(2-chloro-4-methylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65492627
1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane
CID 65010017

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile (CID 82130259) is 1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile is Cc1ccc(C)c(OCC2(C#N)CCCCC2)c1.
What is the InChIKey of 1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile?
The InChIKey is FSEVGZIIVQSCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-13-6-7-14(2)15(10-13)18-12-16(11-17)8-4-3-5-9-16/h6-7,10H,3-5,8-9,12H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile?
1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile has a molecular weight of 243.35 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenoxy)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 82130259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).