(4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine

C9H17N3 — CID 166932956

IUPAC(4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine
SMILES[H]/N=C/C1NC(C)C(=C)C(CC)N1
InChIInChI=1S/C9H17N3/c1-4-8-6(2)7(3)11-9(5-10)12-8/h5,7-12H,2,4H2,1,3H3/b10-5+
InChIKeyBIYJENKOEMGBCC-BJMVGYQFSA-N
MW167.26 g/mol
LogP0.88
Rot. Bonds2

About (4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine

(4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine (PubChem CID 166932956) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is (4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine.

Molecular Properties

Compound Name(4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine
PubChem CID166932956
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name(4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine
SMILES[H]/N=C/C1NC(C)C(=C)C(CC)N1
InChIInChI=1S/C9H17N3/c1-4-8-6(2)7(3)11-9(5-10)12-8/h5,7-12H,2,4H2,1,3H3/b10-5+
InChIKeyBIYJENKOEMGBCC-BJMVGYQFSA-N
XLogP0.88
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine?
The IUPAC name of (4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine (CID 166932956) is (4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine.
What is the SMILES notation for (4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine?
The canonical SMILES for (4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine is [H]/N=C/C1NC(C)C(=C)C(CC)N1.
What is the InChIKey of (4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine?
The InChIKey is BIYJENKOEMGBCC-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H17N3/c1-4-8-6(2)7(3)11-9(5-10)12-8/h5,7-12H,2,4H2,1,3H3/b10-5+.
What are the key properties of (4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine?
(4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine has a molecular weight of 167.26 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-6-methyl-5-methylidene-1,3-diazinan-2-yl)methanimine is sourced from PubChem (CID 166932956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).