1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine

C11H20N2 — CID 167259119

IUPAC1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine
SMILESCN1CCCCC2=C1N(C)CCC2
InChIInChI=1S/C11H20N2/c1-12-8-4-3-6-10-7-5-9-13(2)11(10)12/h3-9H2,1-2H3
InChIKeyGOHPJBJAEDFIFR-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.04
Rot. Bonds

About 1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine

1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine (PubChem CID 167259119) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine.

Molecular Properties

Compound Name1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine
PubChem CID167259119
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine
SMILESCN1CCCCC2=C1N(C)CCC2
InChIInChI=1S/C11H20N2/c1-12-8-4-3-6-10-7-5-9-13(2)11(10)12/h3-9H2,1-2H3
InChIKeyGOHPJBJAEDFIFR-UHFFFAOYSA-N
XLogP2.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine?
The IUPAC name of 1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine (CID 167259119) is 1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine.
What is the SMILES notation for 1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine?
The canonical SMILES for 1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine is CN1CCCCC2=C1N(C)CCC2.
What is the InChIKey of 1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine?
The InChIKey is GOHPJBJAEDFIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-12-8-4-3-6-10-7-5-9-13(2)11(10)12/h3-9H2,1-2H3.
What are the key properties of 1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine?
1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine has a molecular weight of 180.29 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-3,4,5,6,7,8-hexahydro-2H-pyrido[2,3-b]azepine is sourced from PubChem (CID 167259119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).