1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine

C11H14BrNO3 — CID 117464938

IUPAC1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine
SMILESCONCc1ccc(Br)c2c1OCCCO2
InChIInChI=1S/C11H14BrNO3/c1-14-13-7-8-3-4-9(12)11-10(8)15-5-2-6-16-11/h3-4,13H,2,5-7H2,1H3
InChIKeyZALJFYAOWRAOET-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.26
Rot. Bonds3

About 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine

1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine (PubChem CID 117464938) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine
PubChem CID117464938
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine
SMILESCONCc1ccc(Br)c2c1OCCCO2
InChIInChI=1S/C11H14BrNO3/c1-14-13-7-8-3-4-9(12)11-10(8)15-5-2-6-16-11/h3-4,13H,2,5-7H2,1H3
InChIKeyZALJFYAOWRAOET-UHFFFAOYSA-N
XLogP2.26
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bromo-1,3-benzodioxol-4-yl)-N-methoxymethanamine
CID 117403772
N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine
CID 117285069
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 117437449
(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)methanamine
CID 117361687
1-(4-bromo-2,3-dimethoxyphenyl)-N-methoxymethanamine
CID 117441818
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one
CID 117430234
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
1-(3-bromo-2-fluoro-5-methoxyphenyl)-N-methoxymethanamine
CID 117414396
1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
CID 117435444
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]methyl]hydroxylamine
CID 117323156
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]hydroxylamine
CID 117331335

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine?
The IUPAC name of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine (CID 117464938) is 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine.
What is the SMILES notation for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine?
The canonical SMILES for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine is CONCc1ccc(Br)c2c1OCCCO2.
What is the InChIKey of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine?
The InChIKey is ZALJFYAOWRAOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-14-13-7-8-3-4-9(12)11-10(8)15-5-2-6-16-11/h3-4,13H,2,5-7H2,1H3.
What are the key properties of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine?
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine has a molecular weight of 288.14 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine is sourced from PubChem (CID 117464938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).