4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile

C17H15ClN2O2 — CID 133456273

IUPAC4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(Cl)cc1CNc1cc(C(C)=O)ccc1C#N
InChIInChI=1S/C17H15ClN2O2/c1-11(21)12-3-4-13(9-19)16(8-12)20-10-14-7-15(18)5-6-17(14)22-2/h3-8,20H,10H2,1-2H3
InChIKeyXSWVTOLECBSTQQ-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.03
Rot. Bonds5

About 4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile

4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile (PubChem CID 133456273) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
PubChem CID133456273
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(Cl)cc1CNc1cc(C(C)=O)ccc1C#N
InChIInChI=1S/C17H15ClN2O2/c1-11(21)12-3-4-13(9-19)16(8-12)20-10-14-7-15(18)5-6-17(14)22-2/h3-8,20H,10H2,1-2H3
InChIKeyXSWVTOLECBSTQQ-UHFFFAOYSA-N
XLogP4.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133456502
1-[4-fluoro-3-[(2-methoxyphenyl)methylamino]phenyl]ethanone
CID 82535518
4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile
CID 133458100
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
CID 28578246
2-(5-acetyl-2-methoxyphenyl)-N-(2,5-dichlorophenyl)acetamide
CID 30845420
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9136464
4-[(5-chloro-2-methoxyphenyl)methylamino]-N-methylbenzamide
CID 60696773
2-(5-acetyl-2-methoxyphenyl)-N-(5-chloro-2-methylphenyl)acetamide
CID 30843617
4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile
CID 133457768
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2-cyanophenyl)benzamide
CID 112833774

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile (CID 133456273) is 4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile is COc1ccc(Cl)cc1CNc1cc(C(C)=O)ccc1C#N.
What is the InChIKey of 4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is XSWVTOLECBSTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-11(21)12-3-4-13(9-19)16(8-12)20-10-14-7-15(18)5-6-17(14)22-2/h3-8,20H,10H2,1-2H3.
What are the key properties of 4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile?
4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 314.77 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 4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 133456273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).