3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile

C17H15BrN2O — CID 60679700

IUPAC3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile
SMILESN#CCCN(CC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C17H15BrN2O/c18-16-10-5-4-9-15(16)17(21)13-20(12-6-11-19)14-7-2-1-3-8-14/h1-5,7-10H,6,12-13H2
InChIKeyYWCDBNGPYAEWOW-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.05
Rot. Bonds6

About 3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile

3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile (PubChem CID 60679700) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile
PubChem CID60679700
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile
SMILESN#CCCN(CC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C17H15BrN2O/c18-16-10-5-4-9-15(16)17(21)13-20(12-6-11-19)14-7-2-1-3-8-14/h1-5,7-10H,6,12-13H2
InChIKeyYWCDBNGPYAEWOW-UHFFFAOYSA-N
XLogP4.05
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile
CID 60679689
3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile
CID 62050959
2-[N-(2-cyanoethyl)anilino]acetohydrazide
CID 63570453
N-carbamoyl-2-[N-(2-cyanoethyl)anilino]acetamide
CID 24692153
2-[N-(4-cyanobutyl)anilino]acetic acid
CID 54925845
3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid
CID 43153212
N-(4-aminophenyl)-2-[N-(2-cyanoethyl)anilino]acetamide
CID 43824011
2-[N-(2-cyanoethyl)anilino]-N-(cyclopropylmethyl)acetamide
CID 24703101
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
N-(2-cyanoethyl)-N-phenylnaphthalene-1-carboxamide
CID 43823022
2-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzamide
CID 60654639

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile?
The IUPAC name of 3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile (CID 60679700) is 3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile.
What is the SMILES notation for 3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile?
The canonical SMILES for 3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile is N#CCCN(CC(=O)c1ccccc1Br)c1ccccc1.
What is the InChIKey of 3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile?
The InChIKey is YWCDBNGPYAEWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c18-16-10-5-4-9-15(16)17(21)13-20(12-6-11-19)14-7-2-1-3-8-14/h1-5,7-10H,6,12-13H2.
What are the key properties of 3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile?
3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile has a molecular weight of 343.22 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile is sourced from PubChem (CID 60679700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).