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

C13H17BrN2O2 — CID 108940742

IUPACN'-(2-bromo-4-methylphenyl)-N-propylpropanediamide
SMILESCCCNC(=O)CC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-3-6-15-12(17)8-13(18)16-11-5-4-9(2)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyDWWRWCQZOHSXMH-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.61
Rot. Bonds5

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

N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide (PubChem CID 108940742) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide.

Molecular Properties

Compound NameN'-(2-bromo-4-methylphenyl)-N-propylpropanediamide
PubChem CID108940742
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC NameN'-(2-bromo-4-methylphenyl)-N-propylpropanediamide
SMILESCCCNC(=O)CC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-3-6-15-12(17)8-13(18)16-11-5-4-9(2)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyDWWRWCQZOHSXMH-UHFFFAOYSA-N
XLogP2.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302951
N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943932
3-(2-bromo-4-methylanilino)-N-propylpropanamide
CID 109011445
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 51928325
N'-(2-bromo-4-methylphenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945667
N-(2-bromo-4-methylphenyl)-N'-(5-chloro-2-methylphenyl)propanediamide
CID 108955160
1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465
N'-(2,4-dimethylphenyl)-N-pentylpropanediamide
CID 108951896
N'-(2-bromo-4-methylphenyl)-N-(4-chloro-2-methylphenyl)propanediamide
CID 108955213
N'-(2-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide
CID 108946335
N'-(2,4-difluorophenyl)-N-propylpropanediamide
CID 108940750

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide?
The IUPAC name of N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide (CID 108940742) is N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide.
What is the SMILES notation for N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide?
The canonical SMILES for N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide is CCCNC(=O)CC(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide?
The InChIKey is DWWRWCQZOHSXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-6-15-12(17)8-13(18)16-11-5-4-9(2)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide?
N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide has a molecular weight of 313.19 g/mol, XLogP of 2.61, 5 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)-N-propylpropanediamide is sourced from PubChem (CID 108940742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).