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

C16H24N2 — CID 82747100

IUPAC4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
SMILESCC(c1ccc(N)cc1)N1CCC2CCCCC21
InChIInChI=1S/C16H24N2/c1-12(13-6-8-15(17)9-7-13)18-11-10-14-4-2-3-5-16(14)18/h6-9,12,14,16H,2-5,10-11,17H2,1H3
InChIKeySPUJWTRSVNUGNJ-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.59
Rot. Bonds2

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

4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline (PubChem CID 82747100) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
PubChem CID82747100
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
SMILESCC(c1ccc(N)cc1)N1CCC2CCCCC21
InChIInChI=1S/C16H24N2/c1-12(13-6-8-15(17)9-7-13)18-11-10-14-4-2-3-5-16(14)18/h6-9,12,14,16H,2-5,10-11,17H2,1H3
InChIKeySPUJWTRSVNUGNJ-UHFFFAOYSA-N
XLogP3.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline?
The IUPAC name of 4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline (CID 82747100) is 4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline.
What is the SMILES notation for 4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline?
The canonical SMILES for 4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline is CC(c1ccc(N)cc1)N1CCC2CCCCC21.
What is the InChIKey of 4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline?
The InChIKey is SPUJWTRSVNUGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-12(13-6-8-15(17)9-7-13)18-11-10-14-4-2-3-5-16(14)18/h6-9,12,14,16H,2-5,10-11,17H2,1H3.
What are the key properties of 4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline?
4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline has a molecular weight of 244.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline is sourced from PubChem (CID 82747100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).