N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine

C15H16BrNO3 — CID 43326806

IUPACN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine
SMILESBrc1cc(CNCc2ccco2)cc2c1OCCCO2
InChIInChI=1S/C15H16BrNO3/c16-13-7-11(9-17-10-12-3-1-4-18-12)8-14-15(13)20-6-2-5-19-14/h1,3-4,7-8,17H,2,5-6,9-10H2
InChIKeyAEVOOCXUFCYICR-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.49
Rot. Bonds4

About N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine (PubChem CID 43326806) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine
PubChem CID43326806
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC NameN-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine
SMILESBrc1cc(CNCc2ccco2)cc2c1OCCCO2
InChIInChI=1S/C15H16BrNO3/c16-13-7-11(9-17-10-12-3-1-4-18-12)8-14-15(13)20-6-2-5-19-14/h1,3-4,7-8,17H,2,5-6,9-10H2
InChIKeyAEVOOCXUFCYICR-UHFFFAOYSA-N
XLogP3.49
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine with MolForge

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Related Compounds

N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 56808505
(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81403651
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 62047154
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
1-(3,4-dihydro-2H-chromen-6-yl)-N-(furan-2-ylmethyl)methanamine
CID 63022983
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
CID 43371385
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460388

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine?
The IUPAC name of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine (CID 43326806) is N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine.
What is the SMILES notation for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine?
The canonical SMILES for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine is Brc1cc(CNCc2ccco2)cc2c1OCCCO2.
What is the InChIKey of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine?
The InChIKey is AEVOOCXUFCYICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c16-13-7-11(9-17-10-12-3-1-4-18-12)8-14-15(13)20-6-2-5-19-14/h1,3-4,7-8,17H,2,5-6,9-10H2.
What are the key properties of N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine?
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine has a molecular weight of 338.20 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(furan-2-yl)methanamine is sourced from PubChem (CID 43326806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).