4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile

C16H13ClN2O — CID 62981009

IUPAC4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
SMILESCN(CC(=O)c1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H13ClN2O/c1-19(15-8-2-12(10-18)3-9-15)11-16(20)13-4-6-14(17)7-5-13/h2-9H,11H2,1H3
InChIKeyJGHXOAAFALXBGV-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.53
Rot. Bonds4

About 4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile

4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile (PubChem CID 62981009) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
PubChem CID62981009
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
SMILESCN(CC(=O)c1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H13ClN2O/c1-19(15-8-2-12(10-18)3-9-15)11-16(20)13-4-6-14(17)7-5-13/h2-9H,11H2,1H3
InChIKeyJGHXOAAFALXBGV-UHFFFAOYSA-N
XLogP3.53
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62982058
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62982219
1-(4-chlorophenyl)-5-[4-[ethyl(methyl)amino]phenyl]penta-1,4-dien-3-one;4-[5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
CID 159267878
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
4-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
CID 55717266
4-[2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]acetyl]benzonitrile
CID 79488497
4-[2-[butyl(methyl)amino]acetyl]benzonitrile
CID 43227818
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile
CID 53330652
propan-2-yl 2-(4-cyano-N-methylanilino)acetate
CID 62971958
N-tert-butyl-2-(4-cyano-N-methylanilino)acetamide
CID 60724445

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile?
The IUPAC name of 4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile (CID 62981009) is 4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile is CN(CC(=O)c1ccc(Cl)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile?
The InChIKey is JGHXOAAFALXBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-19(15-8-2-12(10-18)3-9-15)11-16(20)13-4-6-14(17)7-5-13/h2-9H,11H2,1H3.
What are the key properties of 4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile?
4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile has a molecular weight of 284.75 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile is sourced from PubChem (CID 62981009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).