methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate

C12H14BrNO4 — CID 43393596

IUPACmethyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H14BrNO4/c1-16-12(15)2-3-14-6-8-4-10-11(5-9(8)13)18-7-17-10/h4-5,14H,2-3,6-7H2,1H3
InChIKeyLSIIJOMHFFNZOD-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.83
Rot. Bonds5

About methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate

methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate (PubChem CID 43393596) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
PubChem CID43393596
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Namemethyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H14BrNO4/c1-16-12(15)2-3-14-6-8-4-10-11(5-9(8)13)18-7-17-10/h4-5,14H,2-3,6-7H2,1H3
InChIKeyLSIIJOMHFFNZOD-UHFFFAOYSA-N
XLogP1.83
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2-methoxyethanamine
CID 43391894
methyl 3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 64988883
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904405
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide
CID 35604980
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843610
methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
CID 63949508
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952766
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
CID 53349637
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine
CID 113237593
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate?
The IUPAC name of methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate (CID 43393596) is methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate is COC(=O)CCNCc1cc2c(cc1Br)OCO2.
What is the InChIKey of methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate?
The InChIKey is LSIIJOMHFFNZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-16-12(15)2-3-14-6-8-4-10-11(5-9(8)13)18-7-17-10/h4-5,14H,2-3,6-7H2,1H3.
What are the key properties of methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate?
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate has a molecular weight of 316.15 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate is sourced from PubChem (CID 43393596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).