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

C12H15ClN2 — CID 155556197

IUPAC(1S,2R,3S,4R)-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-/m1/s1
InChIKeyNKHNTAYDCXZLFL-UFGYURQFSA-N
MW222.72 g/mol
LogP2.58
Rot. Bonds1

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

(1S,2R,3S,4R)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine (PubChem CID 155556197) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine
PubChem CID155556197
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name(1S,2R,3S,4R)-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-/m1/s1
InChIKeyNKHNTAYDCXZLFL-UFGYURQFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S,2R,3S,4R)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine (CID 155556197) is (1S,2R,3S,4R)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S,2R,3S,4R)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S,2R,3S,4R)-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 (1S,2R,3S,4R)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine?
The InChIKey is NKHNTAYDCXZLFL-UFGYURQFSA-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-/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine?
(1S,2R,3S,4R)-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 (1S,2R,3S,4R)-3-(6-chloro-3-pyridinyl)bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 155556197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).