3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide

C17H18BrNO2 — CID 113100932

IUPAC3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
SMILESCc1cccc(OCCNC(=O)c2cccc(Br)c2)c1C
InChIInChI=1S/C17H18BrNO2/c1-12-5-3-8-16(13(12)2)21-10-9-19-17(20)14-6-4-7-15(18)11-14/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyYHVSURFFCTXQPB-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.87
Rot. Bonds5

About 3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide

3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide (PubChem CID 113100932) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
PubChem CID113100932
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
SMILESCc1cccc(OCCNC(=O)c2cccc(Br)c2)c1C
InChIInChI=1S/C17H18BrNO2/c1-12-5-3-8-16(13(12)2)21-10-9-19-17(20)14-6-4-7-15(18)11-14/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyYHVSURFFCTXQPB-UHFFFAOYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.87
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

3,4-dichloro-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
CID 113100933
3-bromo-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174691
ethyl N-[2-(2,3-dimethylphenoxy)ethyl]carbamate
CID 113100948
N-[2-(2,3-dimethylphenoxy)ethyl]-4-propan-2-yloxybenzamide
CID 51065574
3-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 27173443
N-[2-[(3-bromobenzoyl)amino]ethyl]-2-methylbenzamide
CID 108539696
N-[2-(2,3-dimethylphenoxy)ethyl]-2-fluorobenzamide
CID 51065545
1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea
CID 112973846
2-[(3-bromobenzoyl)amino]ethyl carbamate
CID 83203374
3-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100329
5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid
CID 18802996
3-bromo-N-[2-(3,4-difluorophenoxy)ethyl]benzamide
CID 113102457

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide (CID 113100932) is 3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide is Cc1cccc(OCCNC(=O)c2cccc(Br)c2)c1C.
What is the InChIKey of 3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide?
The InChIKey is YHVSURFFCTXQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12-5-3-8-16(13(12)2)21-10-9-19-17(20)14-6-4-7-15(18)11-14/h3-8,11H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide?
3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide has a molecular weight of 348.24 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide is sourced from PubChem (CID 113100932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).