2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine

C8H15N3 — CID 18982940

IUPAC2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine
SMILESNCC1CC=C2CNCC2N1
InChIInChI=1S/C8H15N3/c9-3-7-2-1-6-4-10-5-8(6)11-7/h1,7-8,10-11H,2-5,9H2
InChIKeyQJQMTFUSNKVCEM-UHFFFAOYSA-N
MW153.23 g/mol
LogP-0.79
Rot. Bonds1

About 2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine

2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine (PubChem CID 18982940) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine.

Molecular Properties

Compound Name2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine
PubChem CID18982940
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine
SMILESNCC1CC=C2CNCC2N1
InChIInChI=1S/C8H15N3/c9-3-7-2-1-6-4-10-5-8(6)11-7/h1,7-8,10-11H,2-5,9H2
InChIKeyQJQMTFUSNKVCEM-UHFFFAOYSA-N
XLogP-0.79
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 5-0.79
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 2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine?
The IUPAC name of 2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine (CID 18982940) is 2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine.
What is the SMILES notation for 2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine?
The canonical SMILES for 2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine is NCC1CC=C2CNCC2N1.
What is the InChIKey of 2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine?
The InChIKey is QJQMTFUSNKVCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c9-3-7-2-1-6-4-10-5-8(6)11-7/h1,7-8,10-11H,2-5,9H2.
What are the key properties of 2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine?
2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine has a molecular weight of 153.23 g/mol, XLogP of -0.79, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-ylmethanamine is sourced from PubChem (CID 18982940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).