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

C15H22N2 — CID 82747611

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline
SMILESCc1ccc(N)c(N2CCC3CCCCC32)c1
InChIInChI=1S/C15H22N2/c1-11-6-7-13(16)15(10-11)17-9-8-12-4-2-3-5-14(12)17/h6-7,10,12,14H,2-5,8-9,16H2,1H3
InChIKeyOMYQXOCUXDIBIK-UHFFFAOYSA-N
MW230.36 g/mol
LogP3.35
Rot. Bonds1

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

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline (PubChem CID 82747611) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline
PubChem CID82747611
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline
SMILESCc1ccc(N)c(N2CCC3CCCCC32)c1
InChIInChI=1S/C15H22N2/c1-11-6-7-13(16)15(10-11)17-9-8-12-4-2-3-5-14(12)17/h6-7,10,12,14H,2-5,8-9,16H2,1H3
InChIKeyOMYQXOCUXDIBIK-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 53.35
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 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline (CID 82747611) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline is Cc1ccc(N)c(N2CCC3CCCCC32)c1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline?
The InChIKey is OMYQXOCUXDIBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-11-6-7-13(16)15(10-11)17-9-8-12-4-2-3-5-14(12)17/h6-7,10,12,14H,2-5,8-9,16H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline has a molecular weight of 230.36 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline is sourced from PubChem (CID 82747611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).