2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine

C12H17NO3 — CID 115258994

IUPAC2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
SMILESCOCN(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c1-13(8-14-2)6-5-10-3-4-11-12(7-10)16-9-15-11/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyNZVPRNUKMCQVRB-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.49
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine

2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine (PubChem CID 115258994) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
PubChem CID115258994
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
SMILESCOCN(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c1-13(8-14-2)6-5-10-3-4-11-12(7-10)16-9-15-11/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyNZVPRNUKMCQVRB-UHFFFAOYSA-N
XLogP1.49
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
CID 115131336
2-(3,4-dihydro-2H-chromen-6-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115259053
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
CID 171532305
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242583
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpropan-1-amine
CID 143221337
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
CID 117040773
2-(1,3-benzodioxol-5-yl)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 115208449
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine (CID 115258994) is 2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine is COCN(C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine?
The InChIKey is NZVPRNUKMCQVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13(8-14-2)6-5-10-3-4-11-12(7-10)16-9-15-11/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine?
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine has a molecular weight of 223.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine is sourced from PubChem (CID 115258994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).