2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile

C15H20N2O4 — CID 63060318

IUPAC2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile
SMILESCCC(C#N)Oc1cc2c(cc1CNCCOC)OCO2
InChIInChI=1S/C15H20N2O4/c1-3-12(8-16)21-13-7-15-14(19-10-20-15)6-11(13)9-17-4-5-18-2/h6-7,12,17H,3-5,9-10H2,1-2H3
InChIKeyXBHWTNMICNWQPJ-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.83
Rot. Bonds8

About 2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile

2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile (PubChem CID 63060318) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile.

Molecular Properties

Compound Name2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile
PubChem CID63060318
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile
SMILESCCC(C#N)Oc1cc2c(cc1CNCCOC)OCO2
InChIInChI=1S/C15H20N2O4/c1-3-12(8-16)21-13-7-15-14(19-10-20-15)6-11(13)9-17-4-5-18-2/h6-7,12,17H,3-5,9-10H2,1-2H3
InChIKeyXBHWTNMICNWQPJ-UHFFFAOYSA-N
XLogP1.83
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(6-propan-2-yloxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 63060851
2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 63059599
2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 63057712
2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 104805099
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
2-methoxy-N-[[6-(oxolan-3-yloxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 63556774
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile
CID 63058860
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
2-[[6-(ethylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanamide
CID 55012394
1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
CID 63931069

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile?
The IUPAC name of 2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile (CID 63060318) is 2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile.
What is the SMILES notation for 2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile?
The canonical SMILES for 2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile is CCC(C#N)Oc1cc2c(cc1CNCCOC)OCO2.
What is the InChIKey of 2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile?
The InChIKey is XBHWTNMICNWQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-12(8-16)21-13-7-15-14(19-10-20-15)6-11(13)9-17-4-5-18-2/h6-7,12,17H,3-5,9-10H2,1-2H3.
What are the key properties of 2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile?
2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile has a molecular weight of 292.34 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile is sourced from PubChem (CID 63060318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).