2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride

C16H24BrClN2O2 — CID 6509906

IUPAC2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CCO/N=C1/CCCOc2ccc(Br)cc21.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-3-19(4-2)9-11-21-18-15-6-5-10-20-16-8-7-13(17)12-14(15)16;/h7-8,12H,3-6,9-11H2,1-2H3;1H/b18-15-;
InChIKeyJZJDZVLQORGTLL-MWIGPOFTSA-N
MW391.74 g/mol
LogP4.11
Rot. Bonds6

About 2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride

2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride (PubChem CID 6509906) has the molecular formula C16H24BrClN2O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is 2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride
PubChem CID6509906
Molecular FormulaC16H24BrClN2O2
Molecular Weight391.74 g/mol
Exact Mass390.07
IUPAC Name2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CCO/N=C1/CCCOc2ccc(Br)cc21.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-3-19(4-2)9-11-21-18-15-6-5-10-20-16-8-7-13(17)12-14(15)16;/h7-8,12H,3-6,9-11H2,1-2H3;1H/b18-15-;
InChIKeyJZJDZVLQORGTLL-MWIGPOFTSA-N
XLogP4.11
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine
CID 53484361
N,N-diethyl-3-[(Z)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-ylideneamino]oxypropan-1-amine;hydrochloride
CID 53297740
(Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine
CID 167766293
6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one
CID 141195358
7-[2-(diethylamino)ethoxy]-2,3-dihydrochromen-4-one
CID 141195372
2-(4-bromo-2-fluorophenoxy)-N,N-diethylethanamine
CID 58603321
2-(diethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2864468
7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one
CID 43154986
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethoxy]-N,N-diethylethanamine
CID 22666306
2-[2-(4-bromophenoxy)ethoxy]-N,N-diethylethanamine
CID 2246319
7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853391
2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
CID 61373429

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride?
The IUPAC name of 2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride (CID 6509906) is 2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride.
What is the SMILES notation for 2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride?
The canonical SMILES for 2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride is CCN(CC)CCO/N=C1/CCCOc2ccc(Br)cc21.Cl.
What is the InChIKey of 2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride?
The InChIKey is JZJDZVLQORGTLL-MWIGPOFTSA-N. The full InChI is InChI=1S/C16H23BrN2O2.ClH/c1-3-19(4-2)9-11-21-18-15-6-5-10-20-16-8-7-13(17)12-14(15)16;/h7-8,12H,3-6,9-11H2,1-2H3;1H/b18-15-;.
What are the key properties of 2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride?
2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride has a molecular weight of 391.74 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride is sourced from PubChem (CID 6509906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).