1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile

C16H21NO3 — CID 79136305

IUPAC1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCCCC2)c(OC)c1
InChIInChI=1S/C16H21NO3/c1-19-12-6-7-13(14(10-12)20-2)15(18)16(11-17)8-4-3-5-9-16/h6-7,10,15,18H,3-5,8-9H2,1-2H3
InChIKeyGVTAVCOXYGCGAS-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.21
Rot. Bonds4

About 1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile

1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile (PubChem CID 79136305) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
PubChem CID79136305
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCCCC2)c(OC)c1
InChIInChI=1S/C16H21NO3/c1-19-12-6-7-13(14(10-12)20-2)15(18)16(11-17)8-4-3-5-9-16/h6-7,10,15,18H,3-5,8-9H2,1-2H3
InChIKeyGVTAVCOXYGCGAS-UHFFFAOYSA-N
XLogP3.21
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethoxyphenyl)-[1-(dimethylamino)cyclohexyl]methanol
CID 79061364
[1-(aminomethyl)cyclopentyl]-(2,4-dimethoxyphenyl)methanol
CID 79135621
1-[(2,4-dimethoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958008
4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
CID 79129672
1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile
CID 115350166
3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746
1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114867052
(2,5-dimethoxyphenyl)-(1-methylcyclohexyl)methanol
CID 106828269
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593
1-[(4-ethoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79130086
(2,4-dimethoxyphenyl)-(1-methoxycyclohexyl)methanamine
CID 116762780
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile (CID 79136305) is 1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile is COc1ccc(C(O)C2(C#N)CCCCC2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is GVTAVCOXYGCGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-12-6-7-13(14(10-12)20-2)15(18)16(11-17)8-4-3-5-9-16/h6-7,10,15,18H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile?
1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 275.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79136305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).