N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline

C16H24N2 — CID 82750298

IUPACN-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
SMILESc1ccc(NCCN2CCC3CCCCC32)cc1
InChIInChI=1S/C16H24N2/c1-2-7-15(8-3-1)17-11-13-18-12-10-14-6-4-5-9-16(14)18/h1-3,7-8,14,16-17H,4-6,9-13H2
InChIKeyBLWYARRDZVTRPX-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.36
Rot. Bonds4

About N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline

N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline (PubChem CID 82750298) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline.

Molecular Properties

Compound NameN-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
PubChem CID82750298
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC NameN-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
SMILESc1ccc(NCCN2CCC3CCCCC32)cc1
InChIInChI=1S/C16H24N2/c1-2-7-15(8-3-1)17-11-13-18-12-10-14-6-4-5-9-16(14)18/h1-3,7-8,14,16-17H,4-6,9-13H2
InChIKeyBLWYARRDZVTRPX-UHFFFAOYSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline?
The IUPAC name of N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline (CID 82750298) is N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline.
What is the SMILES notation for N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline?
The canonical SMILES for N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline is c1ccc(NCCN2CCC3CCCCC32)cc1.
What is the InChIKey of N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline?
The InChIKey is BLWYARRDZVTRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-2-7-15(8-3-1)17-11-13-18-12-10-14-6-4-5-9-16(14)18/h1-3,7-8,14,16-17H,4-6,9-13H2.
What are the key properties of N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline?
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline has a molecular weight of 244.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline is sourced from PubChem (CID 82750298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).