1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile

C17H23NO — CID 79132331

IUPAC1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCCc1ccccc1C(O)C1(C#N)CCCC(C)C1
InChIInChI=1S/C17H23NO/c1-3-14-8-4-5-9-15(14)16(19)17(12-18)10-6-7-13(2)11-17/h4-5,8-9,13,16,19H,3,6-7,10-11H2,1-2H3
InChIKeyFHFWWXUZJHBDLB-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.00
Rot. Bonds3

About 1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile

1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 79132331) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID79132331
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCCc1ccccc1C(O)C1(C#N)CCCC(C)C1
InChIInChI=1S/C17H23NO/c1-3-14-8-4-5-9-15(14)16(19)17(12-18)10-6-7-13(2)11-17/h4-5,8-9,13,16,19H,3,6-7,10-11H2,1-2H3
InChIKeyFHFWWXUZJHBDLB-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603181
1-[hydroxy-(2-methylphenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79136969
3-[(2-ethylphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338293
1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79125304
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266
1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79124023
1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79130229
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136557
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136810
1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile
CID 79136737
1-[hydroxy-[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-methylcyclohexane-1-carbonitrile
CID 79136813
1-[hydroxy(quinolin-4-yl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79136284

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile (CID 79132331) is 1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile is CCc1ccccc1C(O)C1(C#N)CCCC(C)C1.
What is the InChIKey of 1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is FHFWWXUZJHBDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-14-8-4-5-9-15(14)16(19)17(12-18)10-6-7-13(2)11-17/h4-5,8-9,13,16,19H,3,6-7,10-11H2,1-2H3.
What are the key properties of 1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79132331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).