3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide

C11H21N3 — CID 82750382

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide
SMILES[H]/N=C(\N)CCN1CCC2CCCCC21
InChIInChI=1S/C11H21N3/c12-11(13)6-8-14-7-5-9-3-1-2-4-10(9)14/h9-10H,1-8H2,(H3,12,13)
InChIKeyLTXMKNQWLSUFRA-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.58
Rot. Bonds3

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide (PubChem CID 82750382) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide
PubChem CID82750382
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide
SMILES[H]/N=C(\N)CCN1CCC2CCCCC21
InChIInChI=1S/C11H21N3/c12-11(13)6-8-14-7-5-9-3-1-2-4-10(9)14/h9-10H,1-8H2,(H3,12,13)
InChIKeyLTXMKNQWLSUFRA-UHFFFAOYSA-N
XLogP1.58
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanimidamide
CID 102781514
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxypentanimidamide
CID 82750587
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
CID 78989273
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide
CID 106712234
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentanimidamide
CID 43628265
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentanimidamide
CID 102726631
(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide;hydrobromide
CID 122163422
3-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)propan-1-ol
CID 130620337
1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82749789
3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
CID 42576565
4-(2-methylpyrrolidin-1-yl)butanimidamide
CID 60974851
(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 59880463

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide (CID 82750382) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide is [H]/N=C(\N)CCN1CCC2CCCCC21.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide?
The InChIKey is LTXMKNQWLSUFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c12-11(13)6-8-14-7-5-9-3-1-2-4-10(9)14/h9-10H,1-8H2,(H3,12,13).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide has a molecular weight of 195.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide is sourced from PubChem (CID 82750382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).