3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine

C16H32N2 — CID 65322192

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine
SMILESCC(CCNC(C)(C)C)N1CCCC2CCCC21
InChIInChI=1S/C16H32N2/c1-13(10-11-17-16(2,3)4)18-12-6-8-14-7-5-9-15(14)18/h13-15,17H,5-12H2,1-4H3
InChIKeyURJZPKQLOXFLDI-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.42
Rot. Bonds4

About 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine (PubChem CID 65322192) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine
PubChem CID65322192
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine
SMILESCC(CCNC(C)(C)C)N1CCCC2CCCC21
InChIInChI=1S/C16H32N2/c1-13(10-11-17-16(2,3)4)18-12-6-8-14-7-5-9-15(14)18/h13-15,17H,5-12H2,1-4H3
InChIKeyURJZPKQLOXFLDI-UHFFFAOYSA-N
XLogP3.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine (CID 65322192) is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine is CC(CCNC(C)(C)C)N1CCCC2CCCC21.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine?
The InChIKey is URJZPKQLOXFLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-13(10-11-17-16(2,3)4)18-12-6-8-14-7-5-9-15(14)18/h13-15,17H,5-12H2,1-4H3.
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine?
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine has a molecular weight of 252.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-tert-butylbutan-1-amine is sourced from PubChem (CID 65322192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).