4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile

C13H16N2O3 — CID 55011767

IUPAC4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
SMILESCNCc1cc2c(cc1OCCCC#N)OCO2
InChIInChI=1S/C13H16N2O3/c1-15-8-10-6-12-13(18-9-17-12)7-11(10)16-5-3-2-4-14/h6-7,15H,2-3,5,8-9H2,1H3
InChIKeyISKSUJAEOUAKJD-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.82
Rot. Bonds6

About 4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile

4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile (PubChem CID 55011767) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile.

Molecular Properties

Compound Name4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
PubChem CID55011767
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
SMILESCNCc1cc2c(cc1OCCCC#N)OCO2
InChIInChI=1S/C13H16N2O3/c1-15-8-10-6-12-13(18-9-17-12)7-11(10)16-5-3-2-4-14/h6-7,15H,2-3,5,8-9H2,1H3
InChIKeyISKSUJAEOUAKJD-UHFFFAOYSA-N
XLogP1.82
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.82
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

1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
CID 63931069
1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82849900
1-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]cyclohexan-1-ol
CID 65208705
1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55012391
5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
CID 114491872
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771
N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55011915
N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 104804790

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile?
The IUPAC name of 4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile (CID 55011767) is 4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile.
What is the SMILES notation for 4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile?
The canonical SMILES for 4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile is CNCc1cc2c(cc1OCCCC#N)OCO2.
What is the InChIKey of 4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile?
The InChIKey is ISKSUJAEOUAKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15-8-10-6-12-13(18-9-17-12)7-11(10)16-5-3-2-4-14/h6-7,15H,2-3,5,8-9H2,1H3.
What are the key properties of 4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile?
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile has a molecular weight of 248.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile is sourced from PubChem (CID 55011767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).