N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide

C13H26N4 — CID 104884108

IUPACN-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESCCC/N=C(\NN)N1CCC2CCCCC2C1
InChIInChI=1S/C13H26N4/c1-2-8-15-13(16-14)17-9-7-11-5-3-4-6-12(11)10-17/h11-12H,2-10,14H2,1H3,(H,15,16)
InChIKeyWYSRITBNIGTUDW-UHFFFAOYSA-N
MW238.38 g/mol
LogP1.73
Rot. Bonds2

About N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide

N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (PubChem CID 104884108) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
PubChem CID104884108
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC NameN-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESCCC/N=C(\NN)N1CCC2CCCCC2C1
InChIInChI=1S/C13H26N4/c1-2-8-15-13(16-14)17-9-7-11-5-3-4-6-12(11)10-17/h11-12H,2-10,14H2,1H3,(H,15,16)
InChIKeyWYSRITBNIGTUDW-UHFFFAOYSA-N
XLogP1.73
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.73
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'}

Analyze N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide with MolForge

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Related Compounds

N'-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 62361182
N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 62361891
N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 62362109
N'-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 62362110
N'-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 62362112
N'-(2-methylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 62362323
N'-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 77053981
N-(diaminomethylidene)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
CID 83031460
(4aR,8aR)-N-amino-N'-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729283
(4aR,8aR)-N-amino-N'-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729284
(4aR,8aR)-N-amino-N'-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729285
(4aR,8aR)-N-amino-N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102729286

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (CID 104884108) is N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is CCC/N=C(\NN)N1CCC2CCCCC2C1.
What is the InChIKey of N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is WYSRITBNIGTUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-2-8-15-13(16-14)17-9-7-11-5-3-4-6-12(11)10-17/h11-12H,2-10,14H2,1H3,(H,15,16).
What are the key properties of N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 238.38 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 104884108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).