3-(1-ethoxyethyl)heptane-1,6-diimine

C11H22N2O — CID 139990769

IUPAC3-(1-ethoxyethyl)heptane-1,6-diimine
SMILES[H]/N=C/CC(CC/C(C)=N/[H])C(C)OCC
InChIInChI=1S/C11H22N2O/c1-4-14-10(3)11(7-8-12)6-5-9(2)13/h8,10-13H,4-7H2,1-3H3/b12-8+,13-9+
InChIKeyXCVYTWVHGOXDFR-QHKWOANTSA-N
MW198.31 g/mol
LogP2.89
Rot. Bonds8

About 3-(1-ethoxyethyl)heptane-1,6-diimine

3-(1-ethoxyethyl)heptane-1,6-diimine (PubChem CID 139990769) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-(1-ethoxyethyl)heptane-1,6-diimine.

Molecular Properties

Compound Name3-(1-ethoxyethyl)heptane-1,6-diimine
PubChem CID139990769
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3-(1-ethoxyethyl)heptane-1,6-diimine
SMILES[H]/N=C/CC(CC/C(C)=N/[H])C(C)OCC
InChIInChI=1S/C11H22N2O/c1-4-14-10(3)11(7-8-12)6-5-9(2)13/h8,10-13H,4-7H2,1-3H3/b12-8+,13-9+
InChIKeyXCVYTWVHGOXDFR-QHKWOANTSA-N
XLogP2.89
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methyl-6-[(E)-2-methylpropylideneamino]oxy-N-propan-2-yloxyheptan-2-imine
CID 139318496
3-(1-Methoxyethyl)octane-1,6-diimine
CID 139990761
3-(1-Ethoxyethyl)octane-1,6-diimine
CID 139990770
3-(1-Methoxyethyl)heptane-1,6-diimine
CID 139990771
4-Ethyl-1,6-diiminoheptan-3-ol
CID 139998897
7-Methoxy-3-methyloctane-1,6-diimine
CID 140017251
7-Ethoxy-3-methyloctane-1,6-diimine
CID 140017252
7-Ethoxy-3-ethyloctane-1,6-diimine
CID 140017253
3-Ethyl-7-methoxyoctane-1,6-diimine
CID 140017254
2-(3-Imino-4-methylhexan-2-yl)oxy-4-methylhexan-3-imine
CID 150015752
4-Methyl-5-pentoxyheptan-1-imine
CID 163471003
3-(2-Propoxyethoxymethyl)heptane-1,7-diimine
CID 163680088

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethyl)heptane-1,6-diimine?
The IUPAC name of 3-(1-ethoxyethyl)heptane-1,6-diimine (CID 139990769) is 3-(1-ethoxyethyl)heptane-1,6-diimine.
What is the SMILES notation for 3-(1-ethoxyethyl)heptane-1,6-diimine?
The canonical SMILES for 3-(1-ethoxyethyl)heptane-1,6-diimine is [H]/N=C/CC(CC/C(C)=N/[H])C(C)OCC.
What is the InChIKey of 3-(1-ethoxyethyl)heptane-1,6-diimine?
The InChIKey is XCVYTWVHGOXDFR-QHKWOANTSA-N. The full InChI is InChI=1S/C11H22N2O/c1-4-14-10(3)11(7-8-12)6-5-9(2)13/h8,10-13H,4-7H2,1-3H3/b12-8+,13-9+.
What are the key properties of 3-(1-ethoxyethyl)heptane-1,6-diimine?
3-(1-ethoxyethyl)heptane-1,6-diimine has a molecular weight of 198.31 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethyl)heptane-1,6-diimine is sourced from PubChem (CID 139990769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).