2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine

C12H23N3 — CID 89270691

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine
SMILESC=CC(CN)CC1CNC2NCCCC12
InChIInChI=1S/C12H23N3/c1-2-9(7-13)6-10-8-15-12-11(10)4-3-5-14-12/h2,9-12,14-15H,1,3-8,13H2
InChIKeyLUZDJFWBFLBERF-UHFFFAOYSA-N
MW209.34 g/mol
LogP0.68
Rot. Bonds4

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine (PubChem CID 89270691) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine
PubChem CID89270691
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine
SMILESC=CC(CN)CC1CNC2NCCCC12
InChIInChI=1S/C12H23N3/c1-2-9(7-13)6-10-8-15-12-11(10)4-3-5-14-12/h2,9-12,14-15H,1,3-8,13H2
InChIKeyLUZDJFWBFLBERF-UHFFFAOYSA-N
XLogP0.68
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine (CID 89270691) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine is C=CC(CN)CC1CNC2NCCCC12.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine?
The InChIKey is LUZDJFWBFLBERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-2-9(7-13)6-10-8-15-12-11(10)4-3-5-14-12/h2,9-12,14-15H,1,3-8,13H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine has a molecular weight of 209.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine is sourced from PubChem (CID 89270691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).