N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide

C13H15BrN2O2 — CID 108941323

IUPACN'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C13H15BrN2O2/c1-3-6-15-12(17)8-13(18)16-10-4-5-11(14)9(2)7-10/h3-5,7H,1,6,8H2,2H3,(H,15,17)(H,16,18)
InChIKeySRBSPNYFPHKCAG-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.39
Rot. Bonds5

About N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide

N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide (PubChem CID 108941323) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide
PubChem CID108941323
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC NameN'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C13H15BrN2O2/c1-3-6-15-12(17)8-13(18)16-10-4-5-11(14)9(2)7-10/h3-5,7H,1,6,8H2,2H3,(H,15,17)(H,16,18)
InChIKeySRBSPNYFPHKCAG-UHFFFAOYSA-N
XLogP2.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-tert-butylphenyl)-N-prop-2-enylpropanediamide
CID 108941269
N'-(4-bromo-3-methylphenyl)-N-(3-fluorophenyl)propanediamide
CID 108956592
N'-(4-bromo-3-methylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108948480
N'-(4-bromo-3-methylphenyl)-N-[(2-chlorophenyl)methyl]propanediamide
CID 108946659
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126162735
N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide
CID 29206931
N-(4-bromo-3-methylphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109339579
N-(4-bromo-3-methylphenyl)-5-(prop-2-enylamino)pyrazine-2-carboxamide
CID 109272307
N-(4-bromo-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79279349

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide?
The IUPAC name of N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide (CID 108941323) is N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide.
What is the SMILES notation for N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide?
The canonical SMILES for N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide is C=CCNC(=O)CC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide?
The InChIKey is SRBSPNYFPHKCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-6-15-12(17)8-13(18)16-10-4-5-11(14)9(2)7-10/h3-5,7H,1,6,8H2,2H3,(H,15,17)(H,16,18).
What are the key properties of N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide?
N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide has a molecular weight of 311.18 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-3-methylphenyl)-N-prop-2-enylpropanediamide is sourced from PubChem (CID 108941323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).