2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile

C16H16N2O3 — CID 61005779

IUPAC2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile
SMILESCOc1ccc(C(C#N)Nc2ccccc2OC)cc1O
InChIInChI=1S/C16H16N2O3/c1-20-15-6-4-3-5-12(15)18-13(10-17)11-7-8-16(21-2)14(19)9-11/h3-9,13,18-19H,1-2H3
InChIKeyPLPXIAORUUZZNH-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.09
Rot. Bonds5

About 2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile

2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile (PubChem CID 61005779) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile
PubChem CID61005779
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile
SMILESCOc1ccc(C(C#N)Nc2ccccc2OC)cc1O
InChIInChI=1S/C16H16N2O3/c1-20-15-6-4-3-5-12(15)18-13(10-17)11-7-8-16(21-2)14(19)9-11/h3-9,13,18-19H,1-2H3
InChIKeyPLPXIAORUUZZNH-UHFFFAOYSA-N
XLogP3.09
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile
CID 61006456
2-(3-fluoro-4-hydroxyphenyl)-2-(2-methoxyanilino)acetonitrile
CID 107686157
(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 936869
2-(4-ethylphenyl)-2-(2-methoxyanilino)acetonitrile
CID 61005424
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyanilino)acetonitrile
CID 61004887
2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 60986867
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304
5-[2-hydroxy-1-(2-methylanilino)ethyl]-2-methoxyphenol
CID 61047518
2-(2-methoxyanilino)-2-(2-methyl-1,3-thiazol-4-yl)acetonitrile
CID 113472184
2-(3-hydroxy-4-methoxyphenyl)-2-(2-methylanilino)acetic acid
CID 60990827
2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
CID 61037824

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile?
The IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile (CID 61005779) is 2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile.
What is the SMILES notation for 2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile?
The canonical SMILES for 2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile is COc1ccc(C(C#N)Nc2ccccc2OC)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile?
The InChIKey is PLPXIAORUUZZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-20-15-6-4-3-5-12(15)18-13(10-17)11-7-8-16(21-2)14(19)9-11/h3-9,13,18-19H,1-2H3.
What are the key properties of 2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile?
2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile has a molecular weight of 284.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile is sourced from PubChem (CID 61005779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).