1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine

C9H10BrNO3 — CID 115279443

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
SMILESCONCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H10BrNO3/c1-12-11-4-6-2-8-9(3-7(6)10)14-5-13-8/h2-3,11H,4-5H2,1H3
InChIKeyWRCLVJMGXOMHLD-UHFFFAOYSA-N
MW260.09 g/mol
LogP1.83
Rot. Bonds3

About 1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine

1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine (PubChem CID 115279443) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
PubChem CID115279443
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
SMILESCONCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H10BrNO3/c1-12-11-4-6-2-8-9(3-7(6)10)14-5-13-8/h2-3,11H,4-5H2,1H3
InChIKeyWRCLVJMGXOMHLD-UHFFFAOYSA-N
XLogP1.83
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.83
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

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82710639
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
N-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117298672
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271178
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine
CID 61365576
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843610
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 117437449
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine (CID 115279443) is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine is CONCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
The InChIKey is WRCLVJMGXOMHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-12-11-4-6-2-8-9(3-7(6)10)14-5-13-8/h2-3,11H,4-5H2,1H3.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine has a molecular weight of 260.09 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine is sourced from PubChem (CID 115279443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).