N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide

C16H16BrN3O3 — CID 16797523

IUPACN-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
SMILESCc1ccc(NC(=O)CCNc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C16H16BrN3O3/c1-11-6-7-13(12(17)10-11)19-16(21)8-9-18-14-4-2-3-5-15(14)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyAJUUSBZZGWYYTL-UHFFFAOYSA-N
MW378.23 g/mol
LogP4.11
Rot. Bonds6

About N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide

N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide (PubChem CID 16797523) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
PubChem CID16797523
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC NameN-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
SMILESCc1ccc(NC(=O)CCNc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C16H16BrN3O3/c1-11-6-7-13(12(17)10-11)19-16(21)8-9-18-14-4-2-3-5-15(14)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyAJUUSBZZGWYYTL-UHFFFAOYSA-N
XLogP4.11
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-(3-bromophenyl)-3-(2-nitroanilino)propanamide
CID 16620730
N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide
CID 71849761
3-(2-bromo-4-methylanilino)-N-(2-ethoxyphenyl)propanamide
CID 109039768
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
N-(2-bromo-4-methylphenyl)-3-(2,4-dimethoxyanilino)propanamide
CID 109040499
N-(2-bromophenyl)-3-(3-methylanilino)propanamide
CID 109034300
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 55766229

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide (CID 16797523) is N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide is Cc1ccc(NC(=O)CCNc2ccccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide?
The InChIKey is AJUUSBZZGWYYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-11-6-7-13(12(17)10-11)19-16(21)8-9-18-14-4-2-3-5-15(14)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide?
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide has a molecular weight of 378.23 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16797523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).