4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile

C17H23NO — CID 79137420

IUPAC4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H23NO/c1-3-14-8-10-17(12-18,11-9-14)16(19)15-6-4-13(2)5-7-15/h4-7,14,16,19H,3,8-11H2,1-2H3
InChIKeyTVPIFIMDDIWJRT-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.14
Rot. Bonds3

About 4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile

4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 79137420) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile
PubChem CID79137420
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H23NO/c1-3-14-8-10-17(12-18,11-9-14)16(19)15-6-4-13(2)5-7-15/h4-7,14,16,19H,3,8-11H2,1-2H3
InChIKeyTVPIFIMDDIWJRT-UHFFFAOYSA-N
XLogP4.14
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile
CID 79137460
1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile
CID 79136386
3-ethyl-1-[hydroxy(pyridin-4-yl)methyl]cyclopentane-1-carbonitrile
CID 79137293
[1-(aminomethyl)-4-ethylcyclohexyl]-(4-methylphenyl)methanol
CID 79138792
1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile
CID 79136780
3-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136468
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile
CID 79127886
1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 79137432
1-[(4-ethoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79130086
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509
1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136634

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile (CID 79137420) is 4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile is CCC1CCC(C#N)(C(O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is TVPIFIMDDIWJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-14-8-10-17(12-18,11-9-14)16(19)15-6-4-13(2)5-7-15/h4-7,14,16,19H,3,8-11H2,1-2H3.
What are the key properties of 4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile?
4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79137420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).