N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine

C12H17NO4 — CID 117350669

IUPACN-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine
SMILESCOCc1cc2c(cc1CNOC)OCCO2
InChIInChI=1S/C12H17NO4/c1-14-8-10-6-12-11(16-3-4-17-12)5-9(10)7-13-15-2/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyACRAHVYTZBQUJR-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.26
Rot. Bonds5

About N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine

N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine (PubChem CID 117350669) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine.

Molecular Properties

Compound NameN-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine
PubChem CID117350669
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC NameN-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine
SMILESCOCc1cc2c(cc1CNOC)OCCO2
InChIInChI=1S/C12H17NO4/c1-14-8-10-6-12-11(16-3-4-17-12)5-9(10)7-13-15-2/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyACRAHVYTZBQUJR-UHFFFAOYSA-N
XLogP1.26
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine?
The IUPAC name of N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine (CID 117350669) is N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine.
What is the SMILES notation for N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine?
The canonical SMILES for N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine is COCc1cc2c(cc1CNOC)OCCO2.
What is the InChIKey of N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine?
The InChIKey is ACRAHVYTZBQUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-14-8-10-6-12-11(16-3-4-17-12)5-9(10)7-13-15-2/h5-6,13H,3-4,7-8H2,1-2H3.
What are the key properties of N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine?
N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine has a molecular weight of 239.27 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanamine is sourced from PubChem (CID 117350669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).