2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine

C13H26FN3 — CID 176569412

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine
SMILESCCCC(CN(C)F)C1CNC2NCCCC21
InChIInChI=1S/C13H26FN3/c1-3-5-10(9-17(2)14)12-8-16-13-11(12)6-4-7-15-13/h10-13,15-16H,3-9H2,1-2H3
InChIKeyWNWXEAYNNYTLDA-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.76
Rot. Bonds5

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine (PubChem CID 176569412) has the molecular formula C13H26FN3 and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine
PubChem CID176569412
Molecular FormulaC13H26FN3
Molecular Weight243.37 g/mol
Exact Mass243.21
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine
SMILESCCCC(CN(C)F)C1CNC2NCCCC21
InChIInChI=1S/C13H26FN3/c1-3-5-10(9-17(2)14)12-8-16-13-11(12)6-4-7-15-13/h10-13,15-16H,3-9H2,1-2H3
InChIKeyWNWXEAYNNYTLDA-UHFFFAOYSA-N
XLogP1.76
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine with MolForge

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Related Compounds

7-Methyloctahydro-1H-pyrrolo[2,3-b]pyridine
CID 12253963
2,7-Dimethyl-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
CID 12253964
(7aR)-3,5,6-trimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 68213347
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[2,3-b]indole
CID 69300144
N,N-dimethyl-1-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine
CID 70339920
5-(5,6-dimethylheptan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 70916937
6-Hexyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 71260699
6-Hexan-3-yl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 71260707
6-Cyclohexyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 71260709
7-Hexyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 71260711
7-Hexan-3-yl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 71260719
9-Methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[2,3-b]indole
CID 89899774

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-yl)-N-fluoro-N-methylpentan-1-amine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine (CID 176569412) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-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-yl)-N-fluoro-N-methylpentan-1-amine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine is CCCC(CN(C)F)C1CNC2NCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine?
The InChIKey is WNWXEAYNNYTLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26FN3/c1-3-5-10(9-17(2)14)12-8-16-13-11(12)6-4-7-15-13/h10-13,15-16H,3-9H2,1-2H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-fluoro-N-methylpentan-1-amine has a molecular weight of 243.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 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-yl)-N-fluoro-N-methylpentan-1-amine is sourced from PubChem (CID 176569412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).