N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide

C12H16BrNO2 — CID 55219341

IUPACN-(3-bromo-4-methylphenyl)-3-ethoxypropanamide
SMILESCCOCCC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-7-6-12(15)14-10-5-4-9(2)11(13)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyVNISDBTXCFTYPT-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.12
Rot. Bonds5

About N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide

N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide (PubChem CID 55219341) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-3-ethoxypropanamide
PubChem CID55219341
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC NameN-(3-bromo-4-methylphenyl)-3-ethoxypropanamide
SMILESCCOCCC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-7-6-12(15)14-10-5-4-9(2)11(13)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyVNISDBTXCFTYPT-UHFFFAOYSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
N-(3-bromo-4-fluorophenyl)-3-ethoxypropanamide
CID 115661464
ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate
CID 112998523
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
3-bromo-N-(2-ethoxyethyl)-4-methylaniline
CID 63334214
N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide
CID 109013184
3-ethoxy-N-(3-fluoro-4-hydroxyphenyl)propanamide
CID 64780505
6-amino-N-(3-bromo-4-methylphenyl)hexanamide
CID 63334946
N-(4-chlorophenyl)-3-ethoxypropanamide
CID 2972757
N-(3-bromo-4-methylphenyl)-3-[butyl(methyl)amino]propanamide
CID 109032458
N-(4-methyl-3-sulfamoylphenyl)-3-propoxypropanamide
CID 62716850
5-amino-N-(3-bromo-4-methylphenyl)-4-methylpentanamide
CID 82688133

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide (CID 55219341) is N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide is CCOCCC(=O)Nc1ccc(C)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide?
The InChIKey is VNISDBTXCFTYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-16-7-6-12(15)14-10-5-4-9(2)11(13)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide?
N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide has a molecular weight of 286.17 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide is sourced from PubChem (CID 55219341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).