N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide

C16H14BrN3O — CID 60661792

IUPACN-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide
SMILESN#CCc1ccc(NCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C16H14BrN3O/c17-13-2-1-3-15(10-13)20-16(21)11-19-14-6-4-12(5-7-14)8-9-18/h1-7,10,19H,8,11H2,(H,20,21)
InChIKeyYXSHJNNKNDMTAG-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.57
Rot. Bonds5

About N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide

N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide (PubChem CID 60661792) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide
PubChem CID60661792
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC NameN-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide
SMILESN#CCc1ccc(NCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C16H14BrN3O/c17-13-2-1-3-15(10-13)20-16(21)11-19-14-6-4-12(5-7-14)8-9-18/h1-7,10,19H,8,11H2,(H,20,21)
InChIKeyYXSHJNNKNDMTAG-UHFFFAOYSA-N
XLogP3.57
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-2-(4-cyanoanilino)acetamide
CID 26437461
2-(4-bromoanilino)-N-(3-bromophenyl)acetamide
CID 7492464
N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide
CID 51202790
N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide
CID 110878874
methyl 3-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]benzoate
CID 36587066
N-(3-bromophenyl)-2-cyanoacetamide
CID 846049
2-(2-bromoanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 42069262
2-(3-bromoanilino)-N-(4-iodophenyl)acetamide
CID 26416177
2-(3-bromoanilino)-N-(4-chlorophenyl)acetamide
CID 9080372
N-[4-(cyanomethyl)phenyl]-2-[3-(trifluoromethoxy)anilino]acetamide
CID 31775100
4-[[2-(3-bromoanilino)acetyl]amino]benzamide
CID 46633398
N-(3-bromophenyl)-2-(2,4,6-tribromoanilino)acetamide
CID 43126391

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide (CID 60661792) is N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide is N#CCc1ccc(NCC(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide?
The InChIKey is YXSHJNNKNDMTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-13-2-1-3-15(10-13)20-16(21)11-19-14-6-4-12(5-7-14)8-9-18/h1-7,10,19H,8,11H2,(H,20,21).
What are the key properties of N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide?
N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide has a molecular weight of 344.21 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide is sourced from PubChem (CID 60661792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).