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

C15H20N2 — CID 78967127

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine
SMILES[H]/N=C(\c1ccccc1)N1CCC2CCCCC21
InChIInChI=1S/C15H20N2/c16-15(13-7-2-1-3-8-13)17-11-10-12-6-4-5-9-14(12)17/h1-3,7-8,12,14,16H,4-6,9-11H2/b16-15+
InChIKeyBYPIRYNYMJQOAS-FOCLMDBBSA-N
MW228.34 g/mol
LogP3.28
Rot. Bonds1

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine (PubChem CID 78967127) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine
PubChem CID78967127
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine
SMILES[H]/N=C(\c1ccccc1)N1CCC2CCCCC21
InChIInChI=1S/C15H20N2/c16-15(13-7-2-1-3-8-13)17-11-10-12-6-4-5-9-14(12)17/h1-3,7-8,12,14,16H,4-6,9-11H2/b16-15+
InChIKeyBYPIRYNYMJQOAS-FOCLMDBBSA-N
XLogP3.28
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine (CID 78967127) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine is [H]/N=C(\c1ccccc1)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine?
The InChIKey is BYPIRYNYMJQOAS-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H20N2/c16-15(13-7-2-1-3-8-13)17-11-10-12-6-4-5-9-14(12)17/h1-3,7-8,12,14,16H,4-6,9-11H2/b16-15+.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine has a molecular weight of 228.34 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(phenyl)methanimine is sourced from PubChem (CID 78967127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).