(1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine

C13H18ClN3 — CID 129216587

IUPAC(1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3N)cc(Cl)n1
InChIInChI=1S/C13H18ClN3/c1-8-4-11(5-12(14)16-8)17-6-9-2-3-10(7-17)13(9)15/h4-5,9-10,13H,2-3,6-7,15H2,1H3/t9-,10+,13?
InChIKeyINAXHICOBZSOIE-HWYHXSKPSA-N
MW251.76 g/mol
LogP2.22
Rot. Bonds1

About (1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine

(1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 129216587) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is (1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name(1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID129216587
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name(1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3N)cc(Cl)n1
InChIInChI=1S/C13H18ClN3/c1-8-4-11(5-12(14)16-8)17-6-9-2-3-10(7-17)13(9)15/h4-5,9-10,13H,2-3,6-7,15H2,1H3/t9-,10+,13?
InChIKeyINAXHICOBZSOIE-HWYHXSKPSA-N
XLogP2.22
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 ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of (1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine (CID 129216587) is (1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for (1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for (1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3N)cc(Cl)n1.
What is the InChIKey of (1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is INAXHICOBZSOIE-HWYHXSKPSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-8-4-11(5-12(14)16-8)17-6-9-2-3-10(7-17)13(9)15/h4-5,9-10,13H,2-3,6-7,15H2,1H3/t9-,10+,13?.
What are the key properties of (1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?
(1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 251.76 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-chloro-6-methyl-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 129216587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).