1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine

C11H18N2 — CID 87858451

IUPAC1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine
SMILESCC(N)C12CC3CCC=CC3N1C2
InChIInChI=1S/C11H18N2/c1-8(12)11-6-9-4-2-3-5-10(9)13(11)7-11/h3,5,8-10H,2,4,6-7,12H2,1H3
InChIKeyLPVINGJSVCTEGS-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.13
Rot. Bonds1

About 1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine

1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine (PubChem CID 87858451) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine.

Molecular Properties

Compound Name1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine
PubChem CID87858451
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine
SMILESCC(N)C12CC3CCC=CC3N1C2
InChIInChI=1S/C11H18N2/c1-8(12)11-6-9-4-2-3-5-10(9)13(11)7-11/h3,5,8-10H,2,4,6-7,12H2,1H3
InChIKeyLPVINGJSVCTEGS-UHFFFAOYSA-N
XLogP1.13
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine?
The IUPAC name of 1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine (CID 87858451) is 1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine.
What is the SMILES notation for 1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine?
The canonical SMILES for 1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine is CC(N)C12CC3CCC=CC3N1C2.
What is the InChIKey of 1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine?
The InChIKey is LPVINGJSVCTEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-8(12)11-6-9-4-2-3-5-10(9)13(11)7-11/h3,5,8-10H,2,4,6-7,12H2,1H3.
What are the key properties of 1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine?
1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine has a molecular weight of 178.28 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2a,5,6,6a,7-hexahydroazirino[1,2-a]indol-7a-yl)ethanamine is sourced from PubChem (CID 87858451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).