3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide

C13H18BrNO2 — CID 104851824

IUPAC3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
SMILESCCOCCCNC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-17-6-4-5-15-13(16)11-7-10(2)8-12(14)9-11/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyVSTICINMDZJNPB-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.91
Rot. Bonds6

About 3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide

3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide (PubChem CID 104851824) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
PubChem CID104851824
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
SMILESCCOCCCNC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-3-17-6-4-5-15-13(16)11-7-10(2)8-12(14)9-11/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyVSTICINMDZJNPB-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide
CID 104852499
3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide
CID 114171378
3-amino-N-(3-ethoxypropyl)-5-methylbenzamide
CID 113396113
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-bromo-N-(4-bromobutyl)-5-methylbenzamide
CID 106845608
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 104852583
3-bromo-5-methyl-N-octylbenzamide
CID 104852918
N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999862
3-bromo-N-[3-(diethylamino)propyl]-5-methylbenzamide
CID 104851807
3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
CID 115999730
2,6-dichloro-N-(3-ethoxypropyl)pyridine-4-carboxamide
CID 43090785
3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide
CID 114011315

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide (CID 104851824) is 3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide is CCOCCCNC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide?
The InChIKey is VSTICINMDZJNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-17-6-4-5-15-13(16)11-7-10(2)8-12(14)9-11/h7-9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide?
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide is sourced from PubChem (CID 104851824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).