3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane

C17H23NO2 — CID 68972233

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane
SMILESCC1C2CCC1CN(CCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C17H23NO2/c1-12-14-3-4-15(12)10-18(9-14)7-6-13-2-5-16-17(8-13)20-11-19-16/h2,5,8,12,14-15H,3-4,6-7,9-11H2,1H3
InChIKeyMTOBVDZHNHUYAO-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.94
Rot. Bonds3

About 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane

3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane (PubChem CID 68972233) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane
PubChem CID68972233
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane
SMILESCC1C2CCC1CN(CCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C17H23NO2/c1-12-14-3-4-15(12)10-18(9-14)7-6-13-2-5-16-17(8-13)20-11-19-16/h2,5,8,12,14-15H,3-4,6-7,9-11H2,1H3
InChIKeyMTOBVDZHNHUYAO-UHFFFAOYSA-N
XLogP2.94
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane 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

1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3-methylazetidine
CID 144811231
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrrolidin-3-amine
CID 81300420
(2S,3aS,7aR)-5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 97388831
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-3-amine
CID 43315124
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-1,4-diazepane
CID 64940363
2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide
CID 25118953
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 115688251
4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
CID 82159571
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane (CID 68972233) is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane is CC1C2CCC1CN(CCc1ccc3c(c1)OCO3)C2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane?
The InChIKey is MTOBVDZHNHUYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-14-3-4-15(12)10-18(9-14)7-6-13-2-5-16-17(8-13)20-11-19-16/h2,5,8,12,14-15H,3-4,6-7,9-11H2,1H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane?
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane has a molecular weight of 273.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 68972233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).