1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine

C12H12N2O4 — CID 113377970

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine
SMILESCNCc1coc(Oc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H12N2O4/c1-13-5-8-6-15-12(14-8)18-9-2-3-10-11(4-9)17-7-16-10/h2-4,6,13H,5,7H2,1H3
InChIKeyPLVXNADOJANYKD-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.91
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine

1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine (PubChem CID 113377970) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine
PubChem CID113377970
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine
SMILESCNCc1coc(Oc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H12N2O4/c1-13-5-8-6-15-12(14-8)18-9-2-3-10-11(4-9)17-7-16-10/h2-4,6,13H,5,7H2,1H3
InChIKeyPLVXNADOJANYKD-UHFFFAOYSA-N
XLogP1.91
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,3-dihydro-1H-inden-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine
CID 113378023
N,N-dimethyl-3-[[4-(methylaminomethyl)-1,3-oxazol-2-yl]oxy]aniline
CID 113378039
1-[2-(1,3-benzodioxol-5-yloxy)phenyl]-N-methylmethanamine
CID 43282413
1-[4-(1,3-benzodioxol-5-yloxy)-6-methyl-3-pyridinyl]-N-methylmethanamine
CID 81254758
1-[2-(1,3-benzodioxol-5-yloxy)-4-bromophenyl]-N-methylmethanamine
CID 43282407
1-[2-(1,3-benzodioxol-5-yloxy)-5-chloro-4-pyridinyl]-N-methylmethanamine
CID 114927963
N-[[6-(1,3-benzodioxol-5-yloxy)pyrazin-2-yl]methyl]propan-2-amine
CID 66449828
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
1-[4-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]-N-methylmethanamine
CID 62292141
N-[[4-(1,3-benzodioxol-5-yloxy)-2-pyridinyl]methyl]propan-2-amine
CID 62296181
6-(1,3-benzodioxol-5-yloxy)-N,2-dimethylpyrimidin-4-amine
CID 80882204
5-(4-ethylphenoxy)-1,3-benzodioxole
CID 142013581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine (CID 113377970) is 1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine is CNCc1coc(Oc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine?
The InChIKey is PLVXNADOJANYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-13-5-8-6-15-12(14-8)18-9-2-3-10-11(4-9)17-7-16-10/h2-4,6,13H,5,7H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine?
1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine has a molecular weight of 248.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 113377970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).