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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Dihydro-1,4-benzodioxin-6-methylamine
CID 87102
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-amine
CID 3146111
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-amine
CID 3747027
6,7-Diethoxy-1,2,3,4-tetrahydroisoquinolinium chloride
CID 45104
6,7-Diethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 16232236
(3-Ethoxy-4-methoxyphenyl)methanamine
CID 6486613
Isoquinoline, 6-ethoxy-7-methoxy-1,2,3,4-tetrahydro-, hydrochloride
CID 22661
Isoquinoline, N-methyl-6-ethoxy-7-methoxy-1,2,3,4-tetrahydro-, hydrochloride
CID 23816
Isoquinoline, 7-ethoxy-1,2,3,4-tetrahydro-6-methoxy-, hydrochloride (1:1)
CID 45118
Isoquinoline, N-methyl-6,7-diethoxy-1,2,3,4-tetrahydro-, hydrochloride
CID 45536
Isoquinoline, N-methyl-6-methoxy-7-ethoxy-1,2,3,4-tetrahydro-, hydrochloride
CID 45547
N,N-Diethyl-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-2-benzopyran-1-aminium chloride
CID 50967

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).