N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine

C13H14N2O3S — CID 55011915

IUPACN-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESCNCc1cc2c(cc1OCc1cscn1)OCO2
InChIInChI=1S/C13H14N2O3S/c1-14-4-9-2-12-13(18-8-17-12)3-11(9)16-5-10-6-19-7-15-10/h2-3,6-7,14H,4-5,8H2,1H3
InChIKeyCIRRGNXFQGEVIX-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.17
Rot. Bonds5

About N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine

N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine (PubChem CID 55011915) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
PubChem CID55011915
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESCNCc1cc2c(cc1OCc1cscn1)OCO2
InChIInChI=1S/C13H14N2O3S/c1-14-4-9-2-12-13(18-8-17-12)3-11(9)16-5-10-6-19-7-15-10/h2-3,6-7,14H,4-5,8H2,1H3
InChIKeyCIRRGNXFQGEVIX-UHFFFAOYSA-N
XLogP2.17
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820
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
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 62196163
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
CID 114491872
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-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
CID 63931069
N-[[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60881078
N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60890172
2-methyl-N-[[5-methyl-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 63326599

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine?
The IUPAC name of N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine (CID 55011915) is N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine is CNCc1cc2c(cc1OCc1cscn1)OCO2.
What is the InChIKey of N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine?
The InChIKey is CIRRGNXFQGEVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-14-4-9-2-12-13(18-8-17-12)3-11(9)16-5-10-6-19-7-15-10/h2-3,6-7,14H,4-5,8H2,1H3.
What are the key properties of N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine?
N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine has a molecular weight of 278.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine is sourced from PubChem (CID 55011915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).