N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine

C11H14BrNO3 — CID 43087464

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C11H14BrNO3/c1-14-3-2-13-6-8-4-9(12)11-10(5-8)15-7-16-11/h4-5,13H,2-3,6-7H2,1H3
InChIKeyKRYDVGCUIWMVFN-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.91
Rot. Bonds5

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine (PubChem CID 43087464) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
PubChem CID43087464
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C11H14BrNO3/c1-14-3-2-13-6-8-4-9(12)11-10(5-8)15-7-16-11/h4-5,13H,2-3,6-7H2,1H3
InChIKeyKRYDVGCUIWMVFN-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-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217195
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923037
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720725
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43217125
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 30612118
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine (CID 43087464) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine is COCCNCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine?
The InChIKey is KRYDVGCUIWMVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-14-3-2-13-6-8-4-9(12)11-10(5-8)15-7-16-11/h4-5,13H,2-3,6-7H2,1H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine?
N-[(7-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-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 43087464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).