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

C16H15ClN2O2 — CID 65026574

IUPAC2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
SMILESCOc1ccc(NC(C#N)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C16H15ClN2O2/c1-20-13-6-4-12(5-7-13)19-15(10-18)11-3-8-16(21-2)14(17)9-11/h3-9,15,19H,1-2H3
InChIKeyNXVSVACYGXAWCK-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.03
Rot. Bonds5

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

2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile (PubChem CID 65026574) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
PubChem CID65026574
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
SMILESCOc1ccc(NC(C#N)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C16H15ClN2O2/c1-20-13-6-4-12(5-7-13)19-15(10-18)11-3-8-16(21-2)14(17)9-11/h3-9,15,19H,1-2H3
InChIKeyNXVSVACYGXAWCK-UHFFFAOYSA-N
XLogP4.03
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 107686148
3-[cyano-(4-methoxyanilino)methyl]benzonitrile
CID 60987197
2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 65026803
2-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987531
2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
CID 61037824
2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 60986867
(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 936869
2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 60987669
2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
CID 54887016
2-chloro-1-methoxy-4-(4-methoxyphenyl)benzene
CID 58270167

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile (CID 65026574) is 2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile is COc1ccc(NC(C#N)c2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile?
The InChIKey is NXVSVACYGXAWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-20-13-6-4-12(5-7-13)19-15(10-18)11-3-8-16(21-2)14(17)9-11/h3-9,15,19H,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile?
2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile has a molecular weight of 302.76 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile is sourced from PubChem (CID 65026574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).