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

C12H23N3 — CID 62361891

IUPACN'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESCC/N=C(\N)N1CCC2CCCCC2C1
InChIInChI=1S/C12H23N3/c1-2-14-12(13)15-8-7-10-5-3-4-6-11(10)9-15/h10-11H,2-9H2,1H3,(H2,13,14)
InChIKeyMYILJTIWSFGLPW-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.83
Rot. Bonds1

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

N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (PubChem CID 62361891) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
PubChem CID62361891
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC NameN'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide
SMILESCC/N=C(\N)N1CCC2CCCCC2C1
InChIInChI=1S/C12H23N3/c1-2-14-12(13)15-8-7-10-5-3-4-6-11(10)9-15/h10-11H,2-9H2,1H3,(H2,13,14)
InChIKeyMYILJTIWSFGLPW-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide (CID 62361891) is N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is CC/N=C(\N)N1CCC2CCCCC2C1.
What is the InChIKey of N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is MYILJTIWSFGLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-2-14-12(13)15-8-7-10-5-3-4-6-11(10)9-15/h10-11H,2-9H2,1H3,(H2,13,14).
What are the key properties of N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide?
N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 209.34 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 62361891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).