ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate

C15H21NO5 — CID 64668917

IUPACethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cc2c(cc1CNC)OCO2
InChIInChI=1S/C15H21NO5/c1-4-11(15(17)18-5-2)21-12-7-14-13(19-9-20-14)6-10(12)8-16-3/h6-7,11,16H,4-5,8-9H2,1-3H3
InChIKeyMPBZOYDFLKZYNL-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.86
Rot. Bonds7

About ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate

ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate (PubChem CID 64668917) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate
PubChem CID64668917
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Nameethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cc2c(cc1CNC)OCO2
InChIInChI=1S/C15H21NO5/c1-4-11(15(17)18-5-2)21-12-7-14-13(19-9-20-14)6-10(12)8-16-3/h6-7,11,16H,4-5,8-9H2,1-3H3
InChIKeyMPBZOYDFLKZYNL-UHFFFAOYSA-N
XLogP1.86
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-(ethylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanamide
CID 55012394
2-[[6-(2-aminobutyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 64661992
ethyl 2-[2-methoxy-5-(methylaminomethyl)phenoxy]butanoate
CID 64669906
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
ethyl 2-[2-(ethylaminomethyl)phenoxy]butanoate
CID 64669299
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
CID 114491872
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82849900
1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
CID 63931069
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate?
The IUPAC name of ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate (CID 64668917) is ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate.
What is the SMILES notation for ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate?
The canonical SMILES for ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate is CCOC(=O)C(CC)Oc1cc2c(cc1CNC)OCO2.
What is the InChIKey of ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate?
The InChIKey is MPBZOYDFLKZYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-4-11(15(17)18-5-2)21-12-7-14-13(19-9-20-14)6-10(12)8-16-3/h6-7,11,16H,4-5,8-9H2,1-3H3.
What are the key properties of ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate?
ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate has a molecular weight of 295.34 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate is sourced from PubChem (CID 64668917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).