3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide

C13H19BrN2O2 — CID 115999730

IUPAC3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
SMILESCOCCNCCNC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H19BrN2O2/c1-10-7-11(9-12(14)8-10)13(17)16-4-3-15-5-6-18-2/h7-9,15H,3-6H2,1-2H3,(H,16,17)
InChIKeyNKJLKFUAYWRBAD-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.72
Rot. Bonds7

About 3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide

3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide (PubChem CID 115999730) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
PubChem CID115999730
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
SMILESCOCCNCCNC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H19BrN2O2/c1-10-7-11(9-12(14)8-10)13(17)16-4-3-15-5-6-18-2/h7-9,15H,3-6H2,1-2H3,(H,16,17)
InChIKeyNKJLKFUAYWRBAD-UHFFFAOYSA-N
XLogP1.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.72
H-Bond Donors ≤ 52
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-(2-methoxyethoxy)propyl]-5-methylbenzamide
CID 104852499
3-bromo-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methylbenzamide
CID 113460827
3-bromo-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-methylbenzamide
CID 104852655
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824
3-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-5-methylbenzamide
CID 104852958
3-bromo-N-(4-bromobutyl)-5-methylbenzamide
CID 106845608
3-bromo-5-methyl-N-octylbenzamide
CID 104852918
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935
3,5-dibromo-N-(4-methoxybutyl)benzamide
CID 103907947
3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide
CID 114171378

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide (CID 115999730) is 3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide is COCCNCCNC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide?
The InChIKey is NKJLKFUAYWRBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-10-7-11(9-12(14)8-10)13(17)16-4-3-15-5-6-18-2/h7-9,15H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide?
3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide has a molecular weight of 315.21 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide is sourced from PubChem (CID 115999730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).