3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile

C17H17NO3 — CID 115481315

IUPAC3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile
SMILESCOc1ccc(C(C)(O)c2cccc(C#N)c2)c(OC)c1
InChIInChI=1S/C17H17NO3/c1-17(19,13-6-4-5-12(9-13)11-18)15-8-7-14(20-2)10-16(15)21-3/h4-10,19H,1-3H3
InChIKeySCBUYMMXPMQBOL-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.83
Rot. Bonds4

About 3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile

3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile (PubChem CID 115481315) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile
PubChem CID115481315
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile
SMILESCOc1ccc(C(C)(O)c2cccc(C#N)c2)c(OC)c1
InChIInChI=1S/C17H17NO3/c1-17(19,13-6-4-5-12(9-13)11-18)15-8-7-14(20-2)10-16(15)21-3/h4-10,19H,1-3H3
InChIKeySCBUYMMXPMQBOL-UHFFFAOYSA-N
XLogP2.83
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
bis(2,4-dimethoxyphenyl)-phenylmethanol
CID 10833633
2-(2,4-dimethoxyphenyl)-2-hydroxy-2-phenylacetic acid
CID 139609897
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
3-(2-methoxypropan-2-yl)benzonitrile
CID 89355982
1-(2-methoxy-5-methylphenyl)-1-(3-methoxyphenyl)ethanol
CID 62795740
3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 105393988
1-(3,4-dimethoxyphenyl)-1-(3-methoxyphenyl)ethanol
CID 62787623
3-[1-(3,4-dihydro-2H-chromen-8-yl)-1-hydroxyethyl]benzonitrile
CID 114743649
2-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 82713060
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
[4-[2-[3-[2-(2,4-dimethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methoxyphenyl] acetate
CID 54005862

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile (CID 115481315) is 3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile is COc1ccc(C(C)(O)c2cccc(C#N)c2)c(OC)c1.
What is the InChIKey of 3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile?
The InChIKey is SCBUYMMXPMQBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-17(19,13-6-4-5-12(9-13)11-18)15-8-7-14(20-2)10-16(15)21-3/h4-10,19H,1-3H3.
What are the key properties of 3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile?
3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 115481315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).