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

C18H25NO2 — CID 79124023

IUPAC1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCCCOc1ccc(C(O)C2(C#N)CCCC(C)C2)cc1
InChIInChI=1S/C18H25NO2/c1-3-11-21-16-8-6-15(7-9-16)17(20)18(13-19)10-4-5-14(2)12-18/h6-9,14,17,20H,3-5,10-12H2,1-2H3
InChIKeySXUNIUBXWFIEPP-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.23
Rot. Bonds5

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

1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 79124023) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID79124023
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCCCOc1ccc(C(O)C2(C#N)CCCC(C)C2)cc1
InChIInChI=1S/C18H25NO2/c1-3-11-21-16-8-6-15(7-9-16)17(20)18(13-19)10-4-5-14(2)12-18/h6-9,14,17,20H,3-5,10-12H2,1-2H3
InChIKeySXUNIUBXWFIEPP-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-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79130229
1-[(4-ethoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79130086
1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79125304
1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile
CID 79124056
1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79124055
1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79136299
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136810
1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79132331
1-(1-hydroxypentyl)-3-methylcyclohexane-1-carbonitrile
CID 79133044
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile
CID 79136737
1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79131019

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile (CID 79124023) is 1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile is CCCOc1ccc(C(O)C2(C#N)CCCC(C)C2)cc1.
What is the InChIKey of 1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is SXUNIUBXWFIEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-11-21-16-8-6-15(7-9-16)17(20)18(13-19)10-4-5-14(2)12-18/h6-9,14,17,20H,3-5,10-12H2,1-2H3.
What are the key properties of 1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
1-[hydroxy-(4-propoxyphenyl)methyl]-3-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-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79124023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).