N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide

C13H18BrNO2 — CID 82259220

IUPACN-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide
SMILESCCOc1cc(CCBr)ccc1NC(=O)CC
InChIInChI=1S/C13H18BrNO2/c1-3-13(16)15-11-6-5-10(7-8-14)9-12(11)17-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeySTHRLPKJLWWWFK-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.37
Rot. Bonds6

About N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide

N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide (PubChem CID 82259220) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide
PubChem CID82259220
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide
SMILESCCOc1cc(CCBr)ccc1NC(=O)CC
InChIInChI=1S/C13H18BrNO2/c1-3-13(16)15-11-6-5-10(7-8-14)9-12(11)17-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeySTHRLPKJLWWWFK-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide
CID 82259227
N-(4-amino-2-ethoxyphenyl)propanamide
CID 95910426
4-[4-(butanoylamino)-3-ethoxyphenyl]butanoic acid
CID 82260151
N-[4-(2-aminoethyl)-2-ethoxyphenyl]cyclopropanecarboxamide
CID 82259679
N-[4-(2-bromobutyl)-2-ethoxyphenyl]cyclopropanecarboxamide
CID 82259351
N-[4-(2-bromo-4-methylpentyl)-2-ethoxyphenyl]-2-methoxyacetamide
CID 82259560
N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
CID 82260559
N-[4-(2-bromo-2-methylpropyl)-2-ethoxyphenyl]-2,2-dimethylpropanamide
CID 82259619
N-(2-chloro-4,5-diethoxyphenyl)propanamide
CID 852887
5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid
CID 95414294
4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
CID 119181144
2-chloro-N-(2,4-diethoxyphenyl)acetamide
CID 166409021

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide?
The IUPAC name of N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide (CID 82259220) is N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide.
What is the SMILES notation for N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide?
The canonical SMILES for N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide is CCOc1cc(CCBr)ccc1NC(=O)CC.
What is the InChIKey of N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide?
The InChIKey is STHRLPKJLWWWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-13(16)15-11-6-5-10(7-8-14)9-12(11)17-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide?
N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide has a molecular weight of 300.20 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide is sourced from PubChem (CID 82259220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).