2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine

C14H17NO4 — CID 63059599

IUPAC2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
SMILESC#CCOc1cc2c(cc1CNCCOC)OCO2
InChIInChI=1S/C14H17NO4/c1-3-5-17-12-8-14-13(18-10-19-14)7-11(12)9-15-4-6-16-2/h1,7-8,15H,4-6,9-10H2,2H3
InChIKeyZDKDVYAFXKHRRI-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.16
Rot. Bonds7

About 2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine

2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine (PubChem CID 63059599) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
PubChem CID63059599
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
SMILESC#CCOc1cc2c(cc1CNCCOC)OCO2
InChIInChI=1S/C14H17NO4/c1-3-5-17-12-8-14-13(18-10-19-14)7-11(12)9-15-4-6-16-2/h1,7-8,15H,4-6,9-10H2,2H3
InChIKeyZDKDVYAFXKHRRI-UHFFFAOYSA-N
XLogP1.16
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 104805099
2-methoxy-N-[(4-methoxy-2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 63060100
2-methoxy-N-[(6-propan-2-yloxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 63060851
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 63060318
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771
2-methoxy-N-[[6-(oxolan-3-yloxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 63556774
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
2-methoxy-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 63058112
methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
CID 63949508
N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 113473346
4-[[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962037

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine (CID 63059599) is 2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine is C#CCOc1cc2c(cc1CNCCOC)OCO2.
What is the InChIKey of 2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?
The InChIKey is ZDKDVYAFXKHRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-5-17-12-8-14-13(18-10-19-14)7-11(12)9-15-4-6-16-2/h1,7-8,15H,4-6,9-10H2,2H3.
What are the key properties of 2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?
2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine has a molecular weight of 263.29 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine is sourced from PubChem (CID 63059599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).