1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile

C18H25NO2 — CID 79124055

IUPAC1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
SMILESCCCOc1cccc(C(O)C2(C#N)CCC(C)CC2)c1
InChIInChI=1S/C18H25NO2/c1-3-11-21-16-6-4-5-15(12-16)17(20)18(13-19)9-7-14(2)8-10-18/h4-6,12,14,17,20H,3,7-11H2,1-2H3
InChIKeyJGRRZUXUMDOLKS-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.23
Rot. Bonds5

About 1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile

1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile (PubChem CID 79124055) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
PubChem CID79124055
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
SMILESCCCOc1cccc(C(O)C2(C#N)CCC(C)CC2)c1
InChIInChI=1S/C18H25NO2/c1-3-11-21-16-6-4-5-15(12-16)17(20)18(13-19)9-7-14(2)8-10-18/h4-6,12,14,17,20H,3,7-11H2,1-2H3
InChIKeyJGRRZUXUMDOLKS-UHFFFAOYSA-N
XLogP4.23
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile
CID 79124056
1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79124042
1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79124023
(1-ethoxy-4-methylcyclohexyl)-(3-ethoxyphenyl)methanol
CID 116754822
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
2-(cyclopropylamino)-2-(3-propoxyphenyl)acetonitrile
CID 55079116
3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile
CID 79127886
2-cyclopentyl-1-(3-propoxyphenyl)ethanol
CID 65146182
(4-methylcyclohexyl)-(3-propoxyphenyl)methanone
CID 114975149
(3-ethoxyphenyl)-(4-methylcyclohexyl)methanol
CID 64749184
1-[hydroxy-(1-propylpyrazol-4-yl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 103573501
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile (CID 79124055) is 1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile is CCCOc1cccc(C(O)C2(C#N)CCC(C)CC2)c1.
What is the InChIKey of 1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is JGRRZUXUMDOLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-11-21-16-6-4-5-15(12-16)17(20)18(13-19)9-7-14(2)8-10-18/h4-6,12,14,17,20H,3,7-11H2,1-2H3.
What are the key properties of 1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 287.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79124055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).