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

C14H28N4O — CID 102729282

IUPAC(4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCOCCC/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H28N4O/c1-19-11-5-9-16-14(17-15)18-10-4-7-12-6-2-3-8-13(12)18/h12-13H,2-11,15H2,1H3,(H,16,17)/t12-,13-/m1/s1
InChIKeyOCZJFZSOKOPODQ-CHWSQXEVSA-N
MW268.40 g/mol
LogP1.50
Rot. Bonds4

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

(4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (PubChem CID 102729282) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is (4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.

Molecular Properties

Compound Name(4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
PubChem CID102729282
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC Name(4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCOCCC/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H28N4O/c1-19-11-5-9-16-14(17-15)18-10-4-7-12-6-2-3-8-13(12)18/h12-13H,2-11,15H2,1H3,(H,16,17)/t12-,13-/m1/s1
InChIKeyOCZJFZSOKOPODQ-CHWSQXEVSA-N
XLogP1.50
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The IUPAC name of (4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (CID 102729282) is (4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.
What is the SMILES notation for (4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The canonical SMILES for (4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is COCCC/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The InChIKey is OCZJFZSOKOPODQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H28N4O/c1-19-11-5-9-16-14(17-15)18-10-4-7-12-6-2-3-8-13(12)18/h12-13H,2-11,15H2,1H3,(H,16,17)/t12-,13-/m1/s1.
What are the key properties of (4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
(4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide has a molecular weight of 268.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-amino-N'-(3-methoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is sourced from PubChem (CID 102729282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).