N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide

C13H15BrN2O — CID 115188383

IUPACN-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide
SMILESCCC(C#N)C(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O/c1-2-11(9-15)13(17)16-8-7-10-3-5-12(14)6-4-10/h3-6,11H,2,7-8H2,1H3,(H,16,17)
InChIKeyYGGXZTAFFDBQHZ-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.66
Rot. Bonds5

About N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide

N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide (PubChem CID 115188383) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide
PubChem CID115188383
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC NameN-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide
SMILESCCC(C#N)C(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O/c1-2-11(9-15)13(17)16-8-7-10-3-5-12(14)6-4-10/h3-6,11H,2,7-8H2,1H3,(H,16,17)
InChIKeyYGGXZTAFFDBQHZ-UHFFFAOYSA-N
XLogP2.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-N-(2-phenylethyl)butanamide
CID 55207760
N-(4-bromophenyl)-2-cyanobutanamide
CID 55207882
N-[2-(4-bromophenyl)ethyl]-1-cyanoformamide
CID 115172450
methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate
CID 115187958
2-cyano-N-[2-(3-methoxyphenyl)ethyl]butanamide
CID 114009269
2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
CID 115188642
N-[2-(4-bromophenyl)ethyl]-3-cyanopropanamide
CID 94701975
1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 108902377
3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide
CID 82124577
(2S)-2-amino-N-[2-(4-bromophenyl)ethyl]-4-methylpentanamide
CID 94721387
N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide (CID 115188383) is N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide is CCC(C#N)C(=O)NCCc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide?
The InChIKey is YGGXZTAFFDBQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-2-11(9-15)13(17)16-8-7-10-3-5-12(14)6-4-10/h3-6,11H,2,7-8H2,1H3,(H,16,17).
What are the key properties of N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide?
N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide has a molecular weight of 295.18 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide is sourced from PubChem (CID 115188383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).