3,7-diethyl-2-methyl-4,5-dihydroazocine

C12H19N — CID 123450096

IUPAC3,7-diethyl-2-methyl-4,5-dihydroazocine
SMILESCCC1=CCCC(CC)=C(C)/N=C\1
InChIInChI=1S/C12H19N/c1-4-11-7-6-8-12(5-2)10(3)13-9-11/h7,9H,4-6,8H2,1-3H3/b11-7?,12-10?,13-9-
InChIKeyUTPUPLQUXBHIKX-OLHPUGSBSA-N
MW177.29 g/mol
LogP3.87
Rot. Bonds2

About 3,7-diethyl-2-methyl-4,5-dihydroazocine

3,7-diethyl-2-methyl-4,5-dihydroazocine (PubChem CID 123450096) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3,7-diethyl-2-methyl-4,5-dihydroazocine.

Molecular Properties

Compound Name3,7-diethyl-2-methyl-4,5-dihydroazocine
PubChem CID123450096
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3,7-diethyl-2-methyl-4,5-dihydroazocine
SMILESCCC1=CCCC(CC)=C(C)/N=C\1
InChIInChI=1S/C12H19N/c1-4-11-7-6-8-12(5-2)10(3)13-9-11/h7,9H,4-6,8H2,1-3H3/b11-7?,12-10?,13-9-
InChIKeyUTPUPLQUXBHIKX-OLHPUGSBSA-N
XLogP3.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-2-methyl-4,5-dihydroazocine?
The IUPAC name of 3,7-diethyl-2-methyl-4,5-dihydroazocine (CID 123450096) is 3,7-diethyl-2-methyl-4,5-dihydroazocine.
What is the SMILES notation for 3,7-diethyl-2-methyl-4,5-dihydroazocine?
The canonical SMILES for 3,7-diethyl-2-methyl-4,5-dihydroazocine is CCC1=CCCC(CC)=C(C)/N=C\1.
What is the InChIKey of 3,7-diethyl-2-methyl-4,5-dihydroazocine?
The InChIKey is UTPUPLQUXBHIKX-OLHPUGSBSA-N. The full InChI is InChI=1S/C12H19N/c1-4-11-7-6-8-12(5-2)10(3)13-9-11/h7,9H,4-6,8H2,1-3H3/b11-7?,12-10?,13-9-.
What are the key properties of 3,7-diethyl-2-methyl-4,5-dihydroazocine?
3,7-diethyl-2-methyl-4,5-dihydroazocine has a molecular weight of 177.29 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-2-methyl-4,5-dihydroazocine is sourced from PubChem (CID 123450096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).