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

C13H18ClN3 — CID 82747499

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine
SMILESNc1ccc(Cl)nc1N1CCC2CCCCC21
InChIInChI=1S/C13H18ClN3/c14-12-6-5-10(15)13(16-12)17-8-7-9-3-1-2-4-11(9)17/h5-6,9,11H,1-4,7-8,15H2
InChIKeyFKMJECXWJHWSCK-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.09
Rot. Bonds1

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

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine (PubChem CID 82747499) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine
PubChem CID82747499
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine
SMILESNc1ccc(Cl)nc1N1CCC2CCCCC21
InChIInChI=1S/C13H18ClN3/c14-12-6-5-10(15)13(16-12)17-8-7-9-3-1-2-4-11(9)17/h5-6,9,11H,1-4,7-8,15H2
InChIKeyFKMJECXWJHWSCK-UHFFFAOYSA-N
XLogP3.09
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloropyrimidin-5-amine
CID 114043625
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloro-1,3,5-triazin-2-amine
CID 82752450
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline
CID 82746682
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloropyrimidin-5-amine
CID 114043867
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazin-2-amine
CID 103739512
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-methylpyrazol-4-amine
CID 103078773
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline
CID 82747611
6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chloropyridin-2-amine
CID 82753252
4-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyrimidin-5-amine
CID 63021701
2-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyridin-4-amine
CID 104918926
6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-aminopyridine-3-carbonitrile
CID 103468915
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-benzothiazol-6-amine
CID 82747618

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine (CID 82747499) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine is Nc1ccc(Cl)nc1N1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine?
The InChIKey is FKMJECXWJHWSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c14-12-6-5-10(15)13(16-12)17-8-7-9-3-1-2-4-11(9)17/h5-6,9,11H,1-4,7-8,15H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chloropyridin-3-amine has a molecular weight of 251.76 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 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-octahydroindol-1-yl)-6-chloropyridin-3-amine is sourced from PubChem (CID 82747499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).