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

C16H21NO4 — CID 104805099

IUPAC2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
SMILESCC#CCCOc1cc2c(cc1CNCCOC)OCO2
InChIInChI=1S/C16H21NO4/c1-3-4-5-7-19-14-10-16-15(20-12-21-16)9-13(14)11-17-6-8-18-2/h9-10,17H,5-8,11-12H2,1-2H3
InChIKeyHVPCTPFBNIQFMM-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.94
Rot. Bonds8

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

2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine (PubChem CID 104805099) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
PubChem CID104805099
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
SMILESCC#CCCOc1cc2c(cc1CNCCOC)OCO2
InChIInChI=1S/C16H21NO4/c1-3-4-5-7-19-14-10-16-15(20-12-21-16)9-13(14)11-17-6-8-18-2/h9-10,17H,5-8,11-12H2,1-2H3
InChIKeyHVPCTPFBNIQFMM-UHFFFAOYSA-N
XLogP1.94
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.94
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-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 63059599
N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 104804790
2-methoxy-N-[(6-propan-2-yloxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 63060851
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771
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
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
N-[(3-fluoro-4-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 107689325
N-[(5-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804351
2-methoxy-N-[[6-(oxolan-3-yloxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 63556774
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 104805545
methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
CID 63949508

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine (CID 104805099) is 2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine is CC#CCCOc1cc2c(cc1CNCCOC)OCO2.
What is the InChIKey of 2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?
The InChIKey is HVPCTPFBNIQFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-4-5-7-19-14-10-16-15(20-12-21-16)9-13(14)11-17-6-8-18-2/h9-10,17H,5-8,11-12H2,1-2H3.
What are the key properties of 2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?
2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine has a molecular weight of 291.35 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine is sourced from PubChem (CID 104805099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).