N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine

C11H14BrNO3 — CID 43391894

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H14BrNO3/c1-14-3-2-13-6-8-4-10-11(5-9(8)12)16-7-15-10/h4-5,13H,2-3,6-7H2,1H3
InChIKeyZKXJHUBDOQGXJE-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.91
Rot. Bonds5

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine (PubChem CID 43391894) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
PubChem CID43391894
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H14BrNO3/c1-14-3-2-13-6-8-4-10-11(5-9(8)12)16-7-15-10/h4-5,13H,2-3,6-7H2,1H3
InChIKeyZKXJHUBDOQGXJE-UHFFFAOYSA-N
XLogP1.91
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843610
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide
CID 35604980
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952766
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
2-methoxy-N-[(6-propan-2-yloxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 63060851
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904405
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
CID 43391945

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine (CID 43391894) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine is COCCNCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine?
The InChIKey is ZKXJHUBDOQGXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-14-3-2-13-6-8-4-10-11(5-9(8)12)16-7-15-10/h4-5,13H,2-3,6-7H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine has a molecular weight of 288.14 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 43391894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).