1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile

C17H23NO3 — CID 79124724

IUPAC1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
SMILESCOc1cccc(C(O)C2(C#N)CCC(C)CC2)c1OC
InChIInChI=1S/C17H23NO3/c1-12-7-9-17(11-18,10-8-12)16(19)13-5-4-6-14(20-2)15(13)21-3/h4-6,12,16,19H,7-10H2,1-3H3
InChIKeyDYOIKOGSLKNXNQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.46
Rot. Bonds4

About 1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile

1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile (PubChem CID 79124724) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
PubChem CID79124724
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
SMILESCOc1cccc(C(O)C2(C#N)CCC(C)CC2)c1OC
InChIInChI=1S/C17H23NO3/c1-12-7-9-17(11-18,10-8-12)16(19)13-5-4-6-14(20-2)15(13)21-3/h4-6,12,16,19H,7-10H2,1-3H3
InChIKeyDYOIKOGSLKNXNQ-UHFFFAOYSA-N
XLogP3.46
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,3-dimethoxyphenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 79137320
3-[(2,3-dimethoxyphenyl)-hydroxymethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338238
4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
CID 79129672
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
1-[hydroxy-(2-methylphenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79136969
1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79131019
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266
2-cyclopropyl-2-(2,3-dimethoxyphenyl)acetonitrile
CID 83689906
1-[hydroxy(quinolin-4-yl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79136284
1-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol
CID 103452335
1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 104819037
1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79124055

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile (CID 79124724) is 1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile is COc1cccc(C(O)C2(C#N)CCC(C)CC2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is DYOIKOGSLKNXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-7-9-17(11-18,10-8-12)16(19)13-5-4-6-14(20-2)15(13)21-3/h4-6,12,16,19H,7-10H2,1-3H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile?
1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 289.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79124724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).