2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide

C12H15BrN2O2 — CID 43754744

IUPAC2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
SMILESNC(=O)CNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C12H15BrN2O2/c13-8-3-4-9-10(15-7-12(14)16)2-1-5-17-11(9)6-8/h3-4,6,10,15H,1-2,5,7H2,(H2,14,16)
InChIKeyIEWVKSNZUVADAT-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.74
Rot. Bonds3

About 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide

2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide (PubChem CID 43754744) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide.

Molecular Properties

Compound Name2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
PubChem CID43754744
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
SMILESNC(=O)CNC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C12H15BrN2O2/c13-8-3-4-9-10(15-7-12(14)16)2-1-5-17-11(9)6-8/h3-4,6,10,15H,1-2,5,7H2,(H2,14,16)
InChIKeyIEWVKSNZUVADAT-UHFFFAOYSA-N
XLogP1.74
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide?
The IUPAC name of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide (CID 43754744) is 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide.
What is the SMILES notation for 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide?
The canonical SMILES for 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide is NC(=O)CNC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide?
The InChIKey is IEWVKSNZUVADAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-8-3-4-9-10(15-7-12(14)16)2-1-5-17-11(9)6-8/h3-4,6,10,15H,1-2,5,7H2,(H2,14,16).
What are the key properties of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide?
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide has a molecular weight of 299.17 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide is sourced from PubChem (CID 43754744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).