(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine

C10H12BrNO2 — CID 43143968

IUPAC(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
SMILESNCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C10H12BrNO2/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-5H,1-3,6,12H2
InChIKeyFVBGNXXXUHJIMF-UHFFFAOYSA-N
MW258.12 g/mol
LogP2.07
Rot. Bonds1

About (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine

(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine (PubChem CID 43143968) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine.

Molecular Properties

Compound Name(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
PubChem CID43143968
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
SMILESNCc1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C10H12BrNO2/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-5H,1-3,6,12H2
InChIKeyFVBGNXXXUHJIMF-UHFFFAOYSA-N
XLogP2.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 43143963
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-phenylmethanamine
CID 43143987
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl methanesulfonate
CID 102620940
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylbutan-2-amine
CID 43326811
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclohexylmethanamine
CID 43371385
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-1-ol
CID 43499454
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine?
The IUPAC name of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine (CID 43143968) is (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine.
What is the SMILES notation for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine?
The canonical SMILES for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine is NCc1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine?
The InChIKey is FVBGNXXXUHJIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-5H,1-3,6,12H2.
What are the key properties of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine?
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine has a molecular weight of 258.12 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine is sourced from PubChem (CID 43143968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).