3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

C10H19N3 — CID 43423021

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC2CCCCC21
InChIInChI=1S/C10H19N3/c11-10(12)13-7-3-5-8-4-1-2-6-9(8)13/h8-9H,1-7H2,(H3,11,12)
InChIKeyKMKYOIGRNIEQIN-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.53
Rot. Bonds

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (PubChem CID 43423021) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
PubChem CID43423021
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC2CCCCC21
InChIInChI=1S/C10H19N3/c11-10(12)13-7-3-5-8-4-1-2-6-9(8)13/h8-9H,1-7H2,(H3,11,12)
InChIKeyKMKYOIGRNIEQIN-UHFFFAOYSA-N
XLogP1.53
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
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 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (CID 43423021) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is [H]/N=C(\N)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The InChIKey is KMKYOIGRNIEQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c11-10(12)13-7-3-5-8-4-1-2-6-9(8)13/h8-9H,1-7H2,(H3,11,12).
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide has a molecular weight of 181.28 g/mol, XLogP of 1.53, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is sourced from PubChem (CID 43423021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).