2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride

C19H25BrCl2N2O — CID 22759975

IUPAC2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride
SMILESCN(C)CCN1CCOc2ccc(Br)cc2C1c1ccccc1.Cl.Cl
InChIInChI=1S/C19H23BrN2O.2ClH/c1-21(2)10-11-22-12-13-23-18-9-8-16(20)14-17(18)19(22)15-6-4-3-5-7-15;;/h3-9,14,19H,10-13H2,1-2H3;2*1H
InChIKeyHWNITMMIBMXDTH-UHFFFAOYSA-N
MW448.23 g/mol
LogP4.64
Rot. Bonds4

About 2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride

2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride (PubChem CID 22759975) has the molecular formula C19H25BrCl2N2O and a molecular weight of 448.23 g/mol. Its IUPAC name is 2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride.

Molecular Properties

Compound Name2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride
PubChem CID22759975
Molecular FormulaC19H25BrCl2N2O
Molecular Weight448.23 g/mol
Exact Mass446.05
IUPAC Name2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride
SMILESCN(C)CCN1CCOc2ccc(Br)cc2C1c1ccccc1.Cl.Cl
InChIInChI=1S/C19H23BrN2O.2ClH/c1-21(2)10-11-22-12-13-23-18-9-8-16(20)14-17(18)19(22)15-6-4-3-5-7-15;;/h3-9,14,19H,10-13H2,1-2H3;2*1H
InChIKeyHWNITMMIBMXDTH-UHFFFAOYSA-N
XLogP4.64
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride?
The IUPAC name of 2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride (CID 22759975) is 2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride.
What is the SMILES notation for 2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride?
The canonical SMILES for 2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride is CN(C)CCN1CCOc2ccc(Br)cc2C1c1ccccc1.Cl.Cl.
What is the InChIKey of 2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride?
The InChIKey is HWNITMMIBMXDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O.2ClH/c1-21(2)10-11-22-12-13-23-18-9-8-16(20)14-17(18)19(22)15-6-4-3-5-7-15;;/h3-9,14,19H,10-13H2,1-2H3;2*1H.
What are the key properties of 2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride?
2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride has a molecular weight of 448.23 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-dimethylethanamine;dihydrochloride is sourced from PubChem (CID 22759975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).