2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide

C13H17BrN2O4 — CID 61329946

IUPAC2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide
SMILESNC(=O)COCC(N)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C13H17BrN2O4/c14-9-5-12-11(19-2-1-3-20-12)4-8(9)10(15)6-18-7-13(16)17/h4-5,10H,1-3,6-7,15H2,(H2,16,17)
InChIKeyAJCNMKPLVGLJRY-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.11
Rot. Bonds5

About 2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide

2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide (PubChem CID 61329946) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide
PubChem CID61329946
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide
SMILESNC(=O)COCC(N)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C13H17BrN2O4/c14-9-5-12-11(19-2-1-3-20-12)4-8(9)10(15)6-18-7-13(16)17/h4-5,10H,1-3,6-7,15H2,(H2,16,17)
InChIKeyAJCNMKPLVGLJRY-UHFFFAOYSA-N
XLogP1.11
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 60862013
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-amine
CID 114874205
2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid
CID 104541953
methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate
CID 60861842
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide
CID 104526058
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 103210168
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
N-(2-amino-2-oxoethoxy)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 112550534

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide?
The IUPAC name of 2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide (CID 61329946) is 2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide.
What is the SMILES notation for 2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide?
The canonical SMILES for 2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide is NC(=O)COCC(N)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide?
The InChIKey is AJCNMKPLVGLJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c14-9-5-12-11(19-2-1-3-20-12)4-8(9)10(15)6-18-7-13(16)17/h4-5,10H,1-3,6-7,15H2,(H2,16,17).
What are the key properties of 2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide?
2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide has a molecular weight of 345.19 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide is sourced from PubChem (CID 61329946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).