3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine

C13H17ClN2O — CID 71924199

IUPAC3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine
SMILESCC1(C)C(Nc2ccncc2Cl)C2CCOC21
InChIInChI=1S/C13H17ClN2O/c1-13(2)11(8-4-6-17-12(8)13)16-10-3-5-15-7-9(10)14/h3,5,7-8,11-12H,4,6H2,1-2H3,(H,15,16)
InChIKeyXKAWRWQSAQYDHK-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.96
Rot. Bonds2

About 3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine

3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine (PubChem CID 71924199) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine.

Molecular Properties

Compound Name3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine
PubChem CID71924199
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine
SMILESCC1(C)C(Nc2ccncc2Cl)C2CCOC21
InChIInChI=1S/C13H17ClN2O/c1-13(2)11(8-4-6-17-12(8)13)16-10-3-5-15-7-9(10)14/h3,5,7-8,11-12H,4,6H2,1-2H3,(H,15,16)
InChIKeyXKAWRWQSAQYDHK-UHFFFAOYSA-N
XLogP2.96
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine?
The IUPAC name of 3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine (CID 71924199) is 3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine.
What is the SMILES notation for 3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine?
The canonical SMILES for 3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine is CC1(C)C(Nc2ccncc2Cl)C2CCOC21.
What is the InChIKey of 3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine?
The InChIKey is XKAWRWQSAQYDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-13(2)11(8-4-6-17-12(8)13)16-10-3-5-15-7-9(10)14/h3,5,7-8,11-12H,4,6H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine?
3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine has a molecular weight of 252.74 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)pyridin-4-amine is sourced from PubChem (CID 71924199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).