3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide

C13H15BrN2O — CID 82124577

IUPAC3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C#N)Cc1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O/c1-9(2)16-13(17)11(8-15)7-10-3-5-12(14)6-4-10/h3-6,9,11H,7H2,1-2H3,(H,16,17)
InChIKeyGKALBIIYOKXCDA-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.66
Rot. Bonds4

About 3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide

3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide (PubChem CID 82124577) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide
PubChem CID82124577
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C#N)Cc1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O/c1-9(2)16-13(17)11(8-15)7-10-3-5-12(14)6-4-10/h3-6,9,11H,7H2,1-2H3,(H,16,17)
InChIKeyGKALBIIYOKXCDA-UHFFFAOYSA-N
XLogP2.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide
CID 82119393
2-cyano-3-(4-methylphenyl)-N-propan-2-ylpropanamide
CID 82115695
N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide
CID 132573784
N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide
CID 115188383
2-cyano-3-(4-propan-2-ylphenyl)-N-propylpropanamide
CID 112510646
2-cyano-N-cyclopentyl-3-(4-methylphenyl)propanamide
CID 82120555
N-tert-butyl-2-cyano-3-(4-methylphenyl)propanamide
CID 82118130
(2R)-3-[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
CID 98259399
N-(4-bromophenyl)-2-cyanobutanamide
CID 55207882
(2R)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]propanamide;hydrochloride
CID 119295652
2-cyano-3-phenyl-N-(1-thiophen-3-ylethyl)propanamide
CID 62843528
2-bromo-2-cyano-N-propan-2-ylacetamide
CID 82045516

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide (CID 82124577) is 3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C#N)Cc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide?
The InChIKey is GKALBIIYOKXCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9(2)16-13(17)11(8-15)7-10-3-5-12(14)6-4-10/h3-6,9,11H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide?
3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide has a molecular weight of 295.18 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-cyano-N-propan-2-ylpropanamide is sourced from PubChem (CID 82124577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).