N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide

C17H17BrN2O2 — CID 108953221

IUPACN-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide
SMILESCc1ccc(NC(=O)CC(=O)N(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H17BrN2O2/c1-12-8-9-15(14(18)10-12)19-16(21)11-17(22)20(2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyKWEVJLPQSRWKIR-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.75
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide

N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide (PubChem CID 108953221) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide
PubChem CID108953221
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC NameN-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide
SMILESCc1ccc(NC(=O)CC(=O)N(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H17BrN2O2/c1-12-8-9-15(14(18)10-12)19-16(21)11-17(22)20(2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyKWEVJLPQSRWKIR-UHFFFAOYSA-N
XLogP3.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-N'-methyl-N'-phenylpropanediamide
CID 108953156
N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenyloxamide
CID 108521021
N'-benzyl-N-(2-bromo-4-methylphenyl)-N'-ethylpropanediamide
CID 108947405
N-(2-bromo-4-methylphenyl)-2-(N-methylsulfonylanilino)acetamide
CID 113153680
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
N-(2-chlorophenyl)-N'-methyl-N'-phenylpropanediamide
CID 108953174
N-(2-bromo-4-methylphenyl)-3-phenylbutanamide
CID 47096965
N'-(2-bromo-4-methylphenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943932
N-(2-bromo-4-methylphenyl)-2-[(2-bromophenyl)methyl-methylamino]acetamide
CID 27204786
N'-(2-bromophenyl)-N-(2,4-dimethylphenyl)propanediamide
CID 108953507
N-(2-bromo-4-methylphenyl)-2-(dimethylamino)-2-phenylacetamide
CID 110426047

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide (CID 108953221) is N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide is Cc1ccc(NC(=O)CC(=O)N(C)c2ccccc2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide?
The InChIKey is KWEVJLPQSRWKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-12-8-9-15(14(18)10-12)19-16(21)11-17(22)20(2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide?
N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide has a molecular weight of 361.24 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-N'-methyl-N'-phenylpropanediamide is sourced from PubChem (CID 108953221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).