N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide

C15H21N3 — CID 78967114

IUPACN'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide
SMILESN/C(=N\c1ccccc1)N1CCC2CCCCC21
InChIInChI=1S/C15H21N3/c16-15(17-13-7-2-1-3-8-13)18-11-10-12-6-4-5-9-14(12)18/h1-3,7-8,12,14H,4-6,9-11H2,(H2,16,17)
InChIKeyHZCJXCHEFNAVLY-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.90
Rot. Bonds1

About N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide

N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide (PubChem CID 78967114) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide.

Molecular Properties

Compound NameN'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide
PubChem CID78967114
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC NameN'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide
SMILESN/C(=N\c1ccccc1)N1CCC2CCCCC21
InChIInChI=1S/C15H21N3/c16-15(17-13-7-2-1-3-8-13)18-11-10-12-6-4-5-9-14(12)18/h1-3,7-8,12,14H,4-6,9-11H2,(H2,16,17)
InChIKeyHZCJXCHEFNAVLY-UHFFFAOYSA-N
XLogP2.90
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.90
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'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide?
The IUPAC name of N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide (CID 78967114) is N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide.
What is the SMILES notation for N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide?
The canonical SMILES for N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide is N/C(=N\c1ccccc1)N1CCC2CCCCC21.
What is the InChIKey of N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide?
The InChIKey is HZCJXCHEFNAVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c16-15(17-13-7-2-1-3-8-13)18-11-10-12-6-4-5-9-14(12)18/h1-3,7-8,12,14H,4-6,9-11H2,(H2,16,17).
What are the key properties of N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide?
N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide has a molecular weight of 243.35 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide is sourced from PubChem (CID 78967114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).