(4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

C12H23N3 — CID 102726807

IUPAC(4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCC/N=C(\N)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H23N3/c1-2-14-12(13)15-9-5-7-10-6-3-4-8-11(10)15/h10-11H,2-9H2,1H3,(H2,13,14)/t10-,11-/m1/s1
InChIKeyDKMJZFZOBFAIOS-GHMZBOCLSA-N
MW209.34 g/mol
LogP1.98
Rot. Bonds1

About (4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide

(4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (PubChem CID 102726807) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is (4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.

Molecular Properties

Compound Name(4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
PubChem CID102726807
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name(4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCC/N=C(\N)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H23N3/c1-2-14-12(13)15-9-5-7-10-6-3-4-8-11(10)15/h10-11H,2-9H2,1H3,(H2,13,14)/t10-,11-/m1/s1
InChIKeyDKMJZFZOBFAIOS-GHMZBOCLSA-N
XLogP1.98
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.98
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'}

Analyze (4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide with MolForge

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Related Compounds

1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-amine
CID 20440954
(2S,4aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-amine
CID 22828494
6-(2-ethylhexyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 141373624
ethane;1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-amine
CID 142426595
N,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-imine
CID 156533459
1-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-amine
CID 170308578
1-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-amine
CID 170310902
2-cyclohexyl-N'-ethylpiperidine-1-carboximidamide
CID 175274087
1-[(4aS,5R,8aR)-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylmethanimine
CID 10900638
N'-cyclohexyl-4-propan-2-ylpiperidine-1-carboximidamide
CID 14853590
3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 43423021
N'-cyclohexyl-4-ethylpiperidine-1-carboximidamide
CID 55063633

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The IUPAC name of (4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (CID 102726807) is (4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.
What is the SMILES notation for (4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The canonical SMILES for (4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is CC/N=C(\N)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The InChIKey is DKMJZFZOBFAIOS-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H23N3/c1-2-14-12(13)15-9-5-7-10-6-3-4-8-11(10)15/h10-11H,2-9H2,1H3,(H2,13,14)/t10-,11-/m1/s1.
What are the key properties of (4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
(4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide has a molecular weight of 209.34 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is sourced from PubChem (CID 102726807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).