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

C12H15ClN2 — CID 155562264

IUPAC(1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine
SMILESN[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)nc1
InChIInChI=1S/C12H15ClN2/c13-10-4-3-9(6-15-10)11-7-1-2-8(5-7)12(11)14/h3-4,6-8,11-12H,1-2,5,14H2/t7-,8+,11-,12+/m0/s1
InChIKeyNKHNTAYDCXZLFL-IZLWQMGWSA-N
MW222.72 g/mol
LogP2.58
Rot. Bonds1

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

(1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine (PubChem CID 155562264) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine
PubChem CID155562264
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name(1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine
SMILESN[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)nc1
InChIInChI=1S/C12H15ClN2/c13-10-4-3-9(6-15-10)11-7-1-2-8(5-7)12(11)14/h3-4,6-8,11-12H,1-2,5,14H2/t7-,8+,11-,12+/m0/s1
InChIKeyNKHNTAYDCXZLFL-IZLWQMGWSA-N
XLogP2.58
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine with MolForge

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Related Compounds

Epibatidine
CID 854023
(-)-Epibatidine-L-tartrate
CID 1204
(1R,2R,4S)-2-(6-Chloropyridin-3-yl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 11601009
Homoepibatidine
CID 44327552
(1S,2S,4R)-2-(6-Chloro-pyridin-3-yl)-7-methyl-7-aza-bicyclo[2.2.1]heptane
CID 44299120
(S)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 44297526
(1S,2S,4R)-2-(6-Chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 3073763
5-(6-Chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-4-ene
CID 4694339
(R)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 10176670
2-(5-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 22468080
Epibatidine Dihydrochloride
CID 24833897
2-(5,6-Dichloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 44299196

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine (CID 155562264) is (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine is N[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)bicyclo[2.2.1]heptan-2-amine?
The InChIKey is NKHNTAYDCXZLFL-IZLWQMGWSA-N. The full InChI is InChI=1S/C12H15ClN2/c13-10-4-3-9(6-15-10)11-7-1-2-8(5-7)12(11)14/h3-4,6-8,11-12H,1-2,5,14H2/t7-,8+,11-,12+/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine?
(1R,2R,3S,4S)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine has a molecular weight of 222.72 g/mol, XLogP of 2.58, 1 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)bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 155562264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).