1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine

C13H19NO4 — CID 55011917

IUPAC1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
SMILESCNCc1cc2c(cc1OCCCOC)OCO2
InChIInChI=1S/C13H19NO4/c1-14-8-10-6-12-13(18-9-17-12)7-11(10)16-5-3-4-15-2/h6-7,14H,3-5,8-9H2,1-2H3
InChIKeyMMHQNFGXEKIAAJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.55
Rot. Bonds7

About 1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine

1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine (PubChem CID 55011917) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
PubChem CID55011917
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
SMILESCNCc1cc2c(cc1OCCCOC)OCO2
InChIInChI=1S/C13H19NO4/c1-14-8-10-6-12-13(18-9-17-12)7-11(10)16-5-3-4-15-2/h6-7,14H,3-5,8-9H2,1-2H3
InChIKeyMMHQNFGXEKIAAJ-UHFFFAOYSA-N
XLogP1.55
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.55
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

4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
CID 63931069
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820
1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55012391
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
N-[(6-butoxy-1,3-benzodioxol-5-yl)methyl]propan-1-amine
CID 55011771
1-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]cyclohexan-1-ol
CID 65208705
2-methoxy-N-[(6-pent-3-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 104805099
N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55011915
2-methoxy-N-[(6-prop-2-ynoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 63059599

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine (CID 55011917) is 1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine is CNCc1cc2c(cc1OCCCOC)OCO2.
What is the InChIKey of 1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The InChIKey is MMHQNFGXEKIAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-14-8-10-6-12-13(18-9-17-12)7-11(10)16-5-3-4-15-2/h6-7,14H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine has a molecular weight of 253.30 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 55011917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).