2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine

C15H17BrN2O2 — CID 106885734

IUPAC2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
SMILESNCC(c1occc1Br)N1CCOc2ccccc2C1
InChIInChI=1S/C15H17BrN2O2/c16-12-5-7-20-15(12)13(9-17)18-6-8-19-14-4-2-1-3-11(14)10-18/h1-5,7,13H,6,8-10,17H2
InChIKeyDRDJIXRVHPLNSA-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.94
Rot. Bonds3

About 2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine

2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (PubChem CID 106885734) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
PubChem CID106885734
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
SMILESNCC(c1occc1Br)N1CCOc2ccccc2C1
InChIInChI=1S/C15H17BrN2O2/c16-12-5-7-20-15(12)13(9-17)18-6-8-19-14-4-2-1-3-11(14)10-18/h1-5,7,13H,6,8-10,17H2
InChIKeyDRDJIXRVHPLNSA-UHFFFAOYSA-N
XLogP2.94
TPSA51.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine?
The IUPAC name of 2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (CID 106885734) is 2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine.
What is the SMILES notation for 2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine?
The canonical SMILES for 2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine is NCC(c1occc1Br)N1CCOc2ccccc2C1.
What is the InChIKey of 2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine?
The InChIKey is DRDJIXRVHPLNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c16-12-5-7-20-15(12)13(9-17)18-6-8-19-14-4-2-1-3-11(14)10-18/h1-5,7,13H,6,8-10,17H2.
What are the key properties of 2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine?
2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine has a molecular weight of 337.22 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromofuran-2-yl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine is sourced from PubChem (CID 106885734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).