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

C16H15BrN2O2 — CID 61037824

IUPAC2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
SMILESCOc1cccc(NC(C#N)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C16H15BrN2O2/c1-20-13-5-3-4-12(9-13)19-15(10-18)11-6-7-16(21-2)14(17)8-11/h3-9,15,19H,1-2H3
InChIKeyWDCVTKJYMOXOEU-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.14
Rot. Bonds5

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

2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile (PubChem CID 61037824) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
PubChem CID61037824
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
SMILESCOc1cccc(NC(C#N)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C16H15BrN2O2/c1-20-13-5-3-4-12(9-13)19-15(10-18)11-6-7-16(21-2)14(17)8-11/h3-9,15,19H,1-2H3
InChIKeyWDCVTKJYMOXOEU-UHFFFAOYSA-N
XLogP4.14
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile
CID 60990260
5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile
CID 65340970
2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
CID 54887016
2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63075570
2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886516
2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 65026574
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987649
2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile
CID 60990264
2-(3-bromoanilino)-2-(3-bromo-4-methoxyphenyl)ethanol
CID 61048471
2-(3-methoxyanilino)-2-(1,3-thiazol-4-yl)acetonitrile
CID 113472182

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile (CID 61037824) is 2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile is COc1cccc(NC(C#N)c2ccc(OC)c(Br)c2)c1.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile?
The InChIKey is WDCVTKJYMOXOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-20-13-5-3-4-12(9-13)19-15(10-18)11-6-7-16(21-2)14(17)8-11/h3-9,15,19H,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile?
2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile has a molecular weight of 347.21 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile is sourced from PubChem (CID 61037824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).