2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide

C15H23BrN2O3 — CID 2217396

IUPAC2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide
SMILESCCCCNCc1cc(OCC)c(OCC(N)=O)cc1Br
InChIInChI=1S/C15H23BrN2O3/c1-3-5-6-18-9-11-7-13(20-4-2)14(8-12(11)16)21-10-15(17)19/h7-8,18H,3-6,9-10H2,1-2H3,(H2,17,19)
InChIKeyWMKSEHYOJDVULD-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.60
Rot. Bonds10

About 2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide

2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide (PubChem CID 2217396) has the molecular formula C15H23BrN2O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide
PubChem CID2217396
Molecular FormulaC15H23BrN2O3
Molecular Weight359.26 g/mol
Exact Mass358.09
IUPAC Name2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide
SMILESCCCCNCc1cc(OCC)c(OCC(N)=O)cc1Br
InChIInChI=1S/C15H23BrN2O3/c1-3-5-6-18-9-11-7-13(20-4-2)14(8-12(11)16)21-10-15(17)19/h7-8,18H,3-6,9-10H2,1-2H3,(H2,17,19)
InChIKeyWMKSEHYOJDVULD-UHFFFAOYSA-N
XLogP2.60
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide?
The IUPAC name of 2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide (CID 2217396) is 2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide.
What is the SMILES notation for 2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide?
The canonical SMILES for 2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide is CCCCNCc1cc(OCC)c(OCC(N)=O)cc1Br.
What is the InChIKey of 2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide?
The InChIKey is WMKSEHYOJDVULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3/c1-3-5-6-18-9-11-7-13(20-4-2)14(8-12(11)16)21-10-15(17)19/h7-8,18H,3-6,9-10H2,1-2H3,(H2,17,19).
What are the key properties of 2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide?
2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide has a molecular weight of 359.26 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(butylaminomethyl)-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 2217396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).