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

C16H16N2O3 — CID 60987304

IUPAC2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
SMILESCOc1ccc(NC(C#N)c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C16H16N2O3/c1-20-13-6-4-12(5-7-13)18-14(10-17)11-3-8-15(19)16(9-11)21-2/h3-9,14,18-19H,1-2H3
InChIKeyQRLFITWXWGXDTI-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.09
Rot. Bonds5

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

2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile (PubChem CID 60987304) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
PubChem CID60987304
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
SMILESCOc1ccc(NC(C#N)c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C16H16N2O3/c1-20-13-6-4-12(5-7-13)18-14(10-17)11-3-8-15(19)16(9-11)21-2/h3-9,14,18-19H,1-2H3
InChIKeyQRLFITWXWGXDTI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 60986867
2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 107686148
2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 65026574
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
2-(2-hydroxyethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 62586957
3-[cyano-(4-methoxyanilino)methyl]benzonitrile
CID 60987197
2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 84817786
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987649
3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid
CID 84817493
2-anilino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 102470175
(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 936869

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile (CID 60987304) is 2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile is COc1ccc(NC(C#N)c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile?
The InChIKey is QRLFITWXWGXDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-20-13-6-4-12(5-7-13)18-14(10-17)11-3-8-15(19)16(9-11)21-2/h3-9,14,18-19H,1-2H3.
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile?
2-(4-hydroxy-3-methoxyphenyl)-2-(4-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-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile is sourced from PubChem (CID 60987304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).