N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide

C12H17BrN2O2 — CID 104814354

IUPACN-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide
SMILESCCOCCC(=O)Nc1cc(N)c(C)cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-3-17-5-4-12(16)15-11-7-10(14)8(2)6-9(11)13/h6-7H,3-5,14H2,1-2H3,(H,15,16)
InChIKeyUXOKJJYRZBHSCZ-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.70
Rot. Bonds5

About N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide

N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide (PubChem CID 104814354) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide.

Molecular Properties

Compound NameN-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide
PubChem CID104814354
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC NameN-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide
SMILESCCOCCC(=O)Nc1cc(N)c(C)cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-3-17-5-4-12(16)15-11-7-10(14)8(2)6-9(11)13/h6-7H,3-5,14H2,1-2H3,(H,15,16)
InChIKeyUXOKJJYRZBHSCZ-UHFFFAOYSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-bromo-4-methylphenyl)-2-ethoxyacetamide
CID 104814501
N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide
CID 55219341
N-(5-amino-2-bromo-4-methylphenyl)-4-phenylbutanamide
CID 104814385
N-(5-amino-2-methylphenyl)-4-ethoxybutanamide
CID 16793832
4-bromo-2-(3-ethoxypropanoylamino)benzoic acid
CID 55091786
N-(2-bromo-5-fluorophenyl)-4-ethoxybutanamide
CID 103753688
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide
CID 82703946
N-(3-bromo-4-fluorophenyl)-3-ethoxypropanamide
CID 115661464
5-(2-bromo-4,5-dimethylanilino)-5-oxopentanoic acid
CID 82036907
3-ethoxy-N-(2-fluoro-4-sulfamoylphenyl)propanamide
CID 55091208
N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205646
3-ethoxy-N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]propanamide
CID 55091695

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide?
The IUPAC name of N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide (CID 104814354) is N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide.
What is the SMILES notation for N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide?
The canonical SMILES for N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide is CCOCCC(=O)Nc1cc(N)c(C)cc1Br.
What is the InChIKey of N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide?
The InChIKey is UXOKJJYRZBHSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-3-17-5-4-12(16)15-11-7-10(14)8(2)6-9(11)13/h6-7H,3-5,14H2,1-2H3,(H,15,16).
What are the key properties of N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide?
N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide has a molecular weight of 301.18 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-bromo-4-methylphenyl)-3-ethoxypropanamide is sourced from PubChem (CID 104814354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).