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

C13H26N4 — CID 102729287

IUPAC(4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCC(C)/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H26N4/c1-10(2)15-13(16-14)17-9-5-7-11-6-3-4-8-12(11)17/h10-12H,3-9,14H2,1-2H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyBUTKXGQCTCPWSZ-VXGBXAGGSA-N
MW238.38 g/mol
LogP1.87
Rot. Bonds1

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

(4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (PubChem CID 102729287) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is (4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.

Molecular Properties

Compound Name(4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
PubChem CID102729287
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name(4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
SMILESCC(C)/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H26N4/c1-10(2)15-13(16-14)17-9-5-7-11-6-3-4-8-12(11)17/h10-12H,3-9,14H2,1-2H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyBUTKXGQCTCPWSZ-VXGBXAGGSA-N
XLogP1.87
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 55064336
N'-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 62361183
N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 62362324
N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 62362325
N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 62362326
N'-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 62362553
N'-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 77053897
N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 83031551
(4aR,8aR)-N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102726803
(4aR,8aR)-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102726805
(4aR,8aR)-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102726806
(4aR,8aR)-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102726807

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The IUPAC name of (4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide (CID 102729287) is (4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide.
What is the SMILES notation for (4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The canonical SMILES for (4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is CC(C)/N=C(\NN)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
The InChIKey is BUTKXGQCTCPWSZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H26N4/c1-10(2)15-13(16-14)17-9-5-7-11-6-3-4-8-12(11)17/h10-12H,3-9,14H2,1-2H3,(H,15,16)/t11-,12-/m1/s1.
What are the key properties of (4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide?
(4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide has a molecular weight of 238.38 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-amino-N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide is sourced from PubChem (CID 102729287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).