2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine

C17H24N2O2 — CID 82752184

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine
SMILESNCC(c1ccc2c(c1)OCO2)N1CCC2CCCCC21
InChIInChI=1S/C17H24N2O2/c18-10-15(13-5-6-16-17(9-13)21-11-20-16)19-8-7-12-3-1-2-4-14(12)19/h5-6,9,12,14-15H,1-4,7-8,10-11,18H2
InChIKeyCJIATCILAQJGHU-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.68
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine (PubChem CID 82752184) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine
PubChem CID82752184
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine
SMILESNCC(c1ccc2c(c1)OCO2)N1CCC2CCCCC21
InChIInChI=1S/C17H24N2O2/c18-10-15(13-5-6-16-17(9-13)21-11-20-16)19-8-7-12-3-1-2-4-14(12)19/h5-6,9,12,14-15H,1-4,7-8,10-11,18H2
InChIKeyCJIATCILAQJGHU-UHFFFAOYSA-N
XLogP2.68
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
CID 106817511
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-methylphenyl)ethanamine
CID 82747736
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,4-difluorophenyl)ethanamine
CID 43628049
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 82752173
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine
CID 66474433
2-(1,3-benzodioxol-5-yl)-2-pyrrol-1-ylethanamine
CID 82021304
2-(1,3-benzodioxol-5-yl)-2-(3-ethylpiperidin-1-yl)ethanamine
CID 43584359
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(4-bromophenyl)ethanamine
CID 65319165
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-pyrimidin-4-ylethanamine
CID 82747855
2-(1,3-benzodioxol-5-yl)-2-(1-ethylpiperidin-2-yl)ethanamine
CID 83986798
2-(1,3-benzodioxol-5-yl)-2-(2,3-dihydroindol-1-yl)ethanamine
CID 43327440
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine (CID 82752184) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine is NCC(c1ccc2c(c1)OCO2)N1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine?
The InChIKey is CJIATCILAQJGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c18-10-15(13-5-6-16-17(9-13)21-11-20-16)19-8-7-12-3-1-2-4-14(12)19/h5-6,9,12,14-15H,1-4,7-8,10-11,18H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine has a molecular weight of 288.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine is sourced from PubChem (CID 82752184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).