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

C12H20N2 — CID 166830865

IUPAC3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine
SMILESCCC1CN=C2CCNCC2=C(C)C1
InChIInChI=1S/C12H20N2/c1-3-10-6-9(2)11-8-13-5-4-12(11)14-7-10/h10,13H,3-8H2,1-2H3
InChIKeyBQZLBGWOSYXWCU-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.17
Rot. Bonds1

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

3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine (PubChem CID 166830865) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine.

Molecular Properties

Compound Name3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine
PubChem CID166830865
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine
SMILESCCC1CN=C2CCNCC2=C(C)C1
InChIInChI=1S/C12H20N2/c1-3-10-6-9(2)11-8-13-5-4-12(11)14-7-10/h10,13H,3-8H2,1-2H3
InChIKeyBQZLBGWOSYXWCU-UHFFFAOYSA-N
XLogP2.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine?
The IUPAC name of 3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine (CID 166830865) is 3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine.
What is the SMILES notation for 3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine?
The canonical SMILES for 3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine is CCC1CN=C2CCNCC2=C(C)C1.
What is the InChIKey of 3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine?
The InChIKey is BQZLBGWOSYXWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-3-10-6-9(2)11-8-13-5-4-12(11)14-7-10/h10,13H,3-8H2,1-2H3.
What are the key properties of 3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine?
3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine has a molecular weight of 192.31 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[4,3-b]azepine is sourced from PubChem (CID 166830865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).