(3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine

C13H20N2 — CID 143244065

IUPAC(3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC1=CCCC(N[C@H]2CN3CCC2CC3)=C1
InChIInChI=1S/C13H20N2/c1-2-4-12(5-3-1)14-13-10-15-8-6-11(13)7-9-15/h1-2,4,11,13-14H,3,5-10H2/t13-/m0/s1
InChIKeyHZMPSLRWYFHREF-ZDUSSCGKSA-N
MW204.32 g/mol
LogP1.90
Rot. Bonds2

About (3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine

(3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 143244065) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID143244065
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC1=CCCC(N[C@H]2CN3CCC2CC3)=C1
InChIInChI=1S/C13H20N2/c1-2-4-12(5-3-1)14-13-10-15-8-6-11(13)7-9-15/h1-2,4,11,13-14H,3,5-10H2/t13-/m0/s1
InChIKeyHZMPSLRWYFHREF-ZDUSSCGKSA-N
XLogP1.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine (CID 143244065) is (3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine is C1=CCCC(N[C@H]2CN3CCC2CC3)=C1.
What is the InChIKey of (3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is HZMPSLRWYFHREF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N2/c1-2-4-12(5-3-1)14-13-10-15-8-6-11(13)7-9-15/h1-2,4,11,13-14H,3,5-10H2/t13-/m0/s1.
What are the key properties of (3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine?
(3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 204.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclohexa-1,3-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 143244065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).