N-(4-bromo-3-methylphenyl)-3-cyanobutanamide

C12H13BrN2O — CID 82124267

IUPACN-(4-bromo-3-methylphenyl)-3-cyanobutanamide
SMILESCc1cc(NC(=O)CC(C)C#N)ccc1Br
InChIInChI=1S/C12H13BrN2O/c1-8(7-14)5-12(16)15-10-3-4-11(13)9(2)6-10/h3-4,6,8H,5H2,1-2H3,(H,15,16)
InChIKeyHLTBFYPEZTZHMI-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.25
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-3-cyanobutanamide

N-(4-bromo-3-methylphenyl)-3-cyanobutanamide (PubChem CID 82124267) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-cyanobutanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-cyanobutanamide
PubChem CID82124267
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC NameN-(4-bromo-3-methylphenyl)-3-cyanobutanamide
SMILESCc1cc(NC(=O)CC(C)C#N)ccc1Br
InChIInChI=1S/C12H13BrN2O/c1-8(7-14)5-12(16)15-10-3-4-11(13)9(2)6-10/h3-4,6,8H,5H2,1-2H3,(H,15,16)
InChIKeyHLTBFYPEZTZHMI-UHFFFAOYSA-N
XLogP3.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyano-N-(3,4-dimethylphenyl)butanamide
CID 82113806
N-(4-bromo-3-methylphenyl)-3-(ethylamino)butanamide
CID 62838768
N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide
CID 43321101
3-cyano-N-(4-propan-2-ylphenyl)butanamide
CID 82115706
(3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708037
N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
N-(4-bromo-3-methylphenyl)-2-(2-hydroxyethoxy)acetamide
CID 110678339
(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81433320
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 40760060

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-cyanobutanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-cyanobutanamide (CID 82124267) is N-(4-bromo-3-methylphenyl)-3-cyanobutanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-cyanobutanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-cyanobutanamide is Cc1cc(NC(=O)CC(C)C#N)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-cyanobutanamide?
The InChIKey is HLTBFYPEZTZHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-8(7-14)5-12(16)15-10-3-4-11(13)9(2)6-10/h3-4,6,8H,5H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-cyanobutanamide?
N-(4-bromo-3-methylphenyl)-3-cyanobutanamide has a molecular weight of 281.15 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-cyanobutanamide is sourced from PubChem (CID 82124267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).