1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine

C10H12BrNO3 — CID 117437449

IUPAC1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
SMILESCONCc1cc(Br)c2c(c1C)OCO2
InChIInChI=1S/C10H12BrNO3/c1-6-7(4-12-13-2)3-8(11)10-9(6)14-5-15-10/h3,12H,4-5H2,1-2H3
InChIKeySCJPQBIODWKTSX-UHFFFAOYSA-N
MW274.11 g/mol
LogP2.14
Rot. Bonds3

About 1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine

1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine (PubChem CID 117437449) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
PubChem CID117437449
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
SMILESCONCc1cc(Br)c2c(c1C)OCO2
InChIInChI=1S/C10H12BrNO3/c1-6-7(4-12-13-2)3-8(11)10-9(6)14-5-15-10/h3,12H,4-5H2,1-2H3
InChIKeySCJPQBIODWKTSX-UHFFFAOYSA-N
XLogP2.14
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 52.14
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
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine
CID 117285069
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine
CID 117464938
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117432619
1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 117331375
1-(2-chloro-5-methylfuran-3-yl)-N-methoxymethanamine
CID 82653691
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 84713190
5,7-dibromo-4-methoxy-1,3-benzodioxole
CID 23272203
2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine
CID 117461082
4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117306213

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
The IUPAC name of 1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine (CID 117437449) is 1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine.
What is the SMILES notation for 1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
The canonical SMILES for 1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine is CONCc1cc(Br)c2c(c1C)OCO2.
What is the InChIKey of 1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
The InChIKey is SCJPQBIODWKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-6-7(4-12-13-2)3-8(11)10-9(6)14-5-15-10/h3,12H,4-5H2,1-2H3.
What are the key properties of 1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine has a molecular weight of 274.11 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine is sourced from PubChem (CID 117437449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).