N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine

C13H18N2O2 — CID 117040773

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
SMILESCN(CCc1ccc2c(c1)OCO2)C1CNC1
InChIInChI=1S/C13H18N2O2/c1-15(11-7-14-8-11)5-4-10-2-3-12-13(6-10)17-9-16-12/h2-3,6,11,14H,4-5,7-9H2,1H3
InChIKeyZZJSHWORKKKAFF-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.86
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine (PubChem CID 117040773) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
PubChem CID117040773
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
SMILESCN(CCc1ccc2c(c1)OCO2)C1CNC1
InChIInChI=1S/C13H18N2O2/c1-15(11-7-14-8-11)5-4-10-2-3-12-13(6-10)17-9-16-12/h2-3,6,11,14H,4-5,7-9H2,1H3
InChIKeyZZJSHWORKKKAFF-UHFFFAOYSA-N
XLogP0.86
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine 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

N-(1,3-benzodioxol-5-ylmethyl)-N-methylazetidin-3-amine
CID 66188232
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
CID 115131336
2-(1,3-benzodioxol-5-yl)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 115208449
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-amine
CID 115119146
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide
CID 14771481
3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine
CID 66288477
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylazetidin-3-amine
CID 117040529

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine (CID 117040773) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine is CN(CCc1ccc2c(c1)OCO2)C1CNC1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine?
The InChIKey is ZZJSHWORKKKAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15(11-7-14-8-11)5-4-10-2-3-12-13(6-10)17-9-16-12/h2-3,6,11,14H,4-5,7-9H2,1H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine has a molecular weight of 234.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine is sourced from PubChem (CID 117040773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).