3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine

C12H17BrN2O — CID 84643454

IUPAC3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
SMILESNCCCN1CCOc2c(Br)cccc2C1
InChIInChI=1S/C12H17BrN2O/c13-11-4-1-3-10-9-15(6-2-5-14)7-8-16-12(10)11/h1,3-4H,2,5-9,14H2
InChIKeyGLTDHHUDSLXTSK-UHFFFAOYSA-N
MW285.18 g/mol
LogP1.99
Rot. Bonds3

About 3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine

3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine (PubChem CID 84643454) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
PubChem CID84643454
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
SMILESNCCCN1CCOc2c(Br)cccc2C1
InChIInChI=1S/C12H17BrN2O/c13-11-4-1-3-10-9-15(6-2-5-14)7-8-16-12(10)11/h1,3-4H,2,5-9,14H2
InChIKeyGLTDHHUDSLXTSK-UHFFFAOYSA-N
XLogP1.99
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
The IUPAC name of 3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine (CID 84643454) is 3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine.
What is the SMILES notation for 3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
The canonical SMILES for 3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine is NCCCN1CCOc2c(Br)cccc2C1.
What is the InChIKey of 3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
The InChIKey is GLTDHHUDSLXTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c13-11-4-1-3-10-9-15(6-2-5-14)7-8-16-12(10)11/h1,3-4H,2,5-9,14H2.
What are the key properties of 3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine?
3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine has a molecular weight of 285.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine is sourced from PubChem (CID 84643454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).