N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide

C12H15BrN2O2 — CID 82124662

IUPACN'-(2-bromo-4-methylphenyl)-2-methylbutanediamide
SMILESCc1ccc(NC(=O)CC(C)C(N)=O)c(Br)c1
InChIInChI=1S/C12H15BrN2O2/c1-7-3-4-10(9(13)5-7)15-11(16)6-8(2)12(14)17/h3-5,8H,6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyZALUTHQIQHEKAX-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.21
Rot. Bonds4

About N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide

N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide (PubChem CID 82124662) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide.

Molecular Properties

Compound NameN'-(2-bromo-4-methylphenyl)-2-methylbutanediamide
PubChem CID82124662
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC NameN'-(2-bromo-4-methylphenyl)-2-methylbutanediamide
SMILESCc1ccc(NC(=O)CC(C)C(N)=O)c(Br)c1
InChIInChI=1S/C12H15BrN2O2/c1-7-3-4-10(9(13)5-7)15-11(16)6-8(2)12(14)17/h3-5,8H,6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyZALUTHQIQHEKAX-UHFFFAOYSA-N
XLogP2.21
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromo-4-methylphenyl)-3-phenylbutanamide
CID 47096965
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-methylpropanamide
CID 113000553
(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099823
N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide
CID 78760934
N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide
CID 113000579
N-(2-bromo-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914907
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838636
N-(2-bromo-4-methylphenyl)-2-[2-methylpropyl(propan-2-yl)amino]acetamide
CID 38801147
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950953
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834241

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide?
The IUPAC name of N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide (CID 82124662) is N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide.
What is the SMILES notation for N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide?
The canonical SMILES for N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide is Cc1ccc(NC(=O)CC(C)C(N)=O)c(Br)c1.
What is the InChIKey of N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide?
The InChIKey is ZALUTHQIQHEKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-7-3-4-10(9(13)5-7)15-11(16)6-8(2)12(14)17/h3-5,8H,6H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide?
N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide has a molecular weight of 299.17 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide is sourced from PubChem (CID 82124662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).