3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide

C14H20BrNO3 — CID 104852499

IUPAC3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide
SMILESCOCCOCCCNC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-11-8-12(10-13(15)9-11)14(17)16-4-3-5-19-7-6-18-2/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyWGXDXVYQONWUAV-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.54
Rot. Bonds8

About 3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide

3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide (PubChem CID 104852499) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide
PubChem CID104852499
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide
SMILESCOCCOCCCNC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-11-8-12(10-13(15)9-11)14(17)16-4-3-5-19-7-6-18-2/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyWGXDXVYQONWUAV-UHFFFAOYSA-N
XLogP2.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 104852583
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824
3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide
CID 114171378
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
CID 115999730
3-bromo-N-(4-bromobutyl)-5-methylbenzamide
CID 106845608
3-bromo-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methylbenzamide
CID 113460827
3-bromo-5-methyl-N-octylbenzamide
CID 104852918
3,5-dibromo-N-(4-methoxybutyl)benzamide
CID 103907947
3-bromo-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-methylbenzamide
CID 104852655
3-amino-5-bromo-N-(3-propoxypropyl)benzamide
CID 82949916
3-bromo-N-[3-(diethylamino)propyl]-5-methylbenzamide
CID 104851807

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide (CID 104852499) is 3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide is COCCOCCCNC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide?
The InChIKey is WGXDXVYQONWUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-11-8-12(10-13(15)9-11)14(17)16-4-3-5-19-7-6-18-2/h8-10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide?
3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide has a molecular weight of 330.22 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide is sourced from PubChem (CID 104852499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).