2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine

C8H13N3 — CID 123864882

IUPAC2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine
SMILES[H]/N=C1/C=N\C(=N\C)CCCC1
InChIInChI=1S/C8H13N3/c1-10-8-5-3-2-4-7(9)6-11-8/h6,9H,2-5H2,1H3/b9-7+,10-8+,11-6-
InChIKeyGSOZNFIWGUMYKY-UPPVFMATSA-N
MW151.21 g/mol
LogP1.68
Rot. Bonds

About 2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine

2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine (PubChem CID 123864882) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine.

Molecular Properties

Compound Name2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine
PubChem CID123864882
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine
SMILES[H]/N=C1/C=N\C(=N\C)CCCC1
InChIInChI=1S/C8H13N3/c1-10-8-5-3-2-4-7(9)6-11-8/h6,9H,2-5H2,1H3/b9-7+,10-8+,11-6-
InChIKeyGSOZNFIWGUMYKY-UPPVFMATSA-N
XLogP1.68
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine?
The IUPAC name of 2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine (CID 123864882) is 2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine.
What is the SMILES notation for 2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine?
The canonical SMILES for 2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine is [H]/N=C1/C=N\C(=N\C)CCCC1.
What is the InChIKey of 2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine?
The InChIKey is GSOZNFIWGUMYKY-UPPVFMATSA-N. The full InChI is InChI=1S/C8H13N3/c1-10-8-5-3-2-4-7(9)6-11-8/h6,9H,2-5H2,1H3/b9-7+,10-8+,11-6-.
What are the key properties of 2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine?
2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine has a molecular weight of 151.21 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine is sourced from PubChem (CID 123864882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).