(1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine

C13H17ClN2 — CID 155514905

IUPAC(1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine
SMILESCN[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)nc1
InChIInChI=1S/C13H17ClN2/c1-15-13-9-3-2-8(6-9)12(13)10-4-5-11(14)16-7-10/h4-5,7-9,12-13,15H,2-3,6H2,1H3/t8-,9+,12-,13+/m0/s1
InChIKeyJBQVUHZBUWPGOC-GAQJKIJGSA-N
MW236.75 g/mol
LogP2.84
Rot. Bonds2

About (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine

(1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine (PubChem CID 155514905) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine
PubChem CID155514905
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name(1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine
SMILESCN[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)nc1
InChIInChI=1S/C13H17ClN2/c1-15-13-9-3-2-8(6-9)12(13)10-4-5-11(14)16-7-10/h4-5,7-9,12-13,15H,2-3,6H2,1H3/t8-,9+,12-,13+/m0/s1
InChIKeyJBQVUHZBUWPGOC-GAQJKIJGSA-N
XLogP2.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine (CID 155514905) is (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine is CN[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)nc1.
What is the InChIKey of (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is JBQVUHZBUWPGOC-GAQJKIJGSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-15-13-9-3-2-8(6-9)12(13)10-4-5-11(14)16-7-10/h4-5,7-9,12-13,15H,2-3,6H2,1H3/t8-,9+,12-,13+/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine?
(1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 236.75 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)-N-methylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 155514905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).