4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid

C8H16N2O3 — CID 54506904

IUPAC4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid
SMILES[H]/N=C(\COCCN(C)C)CC(=O)O
InChIInChI=1S/C8H16N2O3/c1-10(2)3-4-13-6-7(9)5-8(11)12/h9H,3-6H2,1-2H3,(H,11,12)/b9-7-
InChIKeyYGJGNKJIAHITHC-CLFYSBASSA-N
MW188.23 g/mol
LogP0.06
Rot. Bonds7

About 4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid

4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid (PubChem CID 54506904) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid
PubChem CID54506904
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid
SMILES[H]/N=C(\COCCN(C)C)CC(=O)O
InChIInChI=1S/C8H16N2O3/c1-10(2)3-4-13-6-7(9)5-8(11)12/h9H,3-6H2,1-2H3,(H,11,12)/b9-7-
InChIKeyYGJGNKJIAHITHC-CLFYSBASSA-N
XLogP0.06
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethylamino)ethyl 3-iminobutanoate
CID 53672453
2-(Dimethylamino)ethyl 3-iminobutanoate
CID 54111919
3-Imino-4-(2-piperidin-1-ylethoxy)butanoic acid
CID 91606096

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid (CID 54506904) is 4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid is [H]/N=C(\COCCN(C)C)CC(=O)O.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid?
The InChIKey is YGJGNKJIAHITHC-CLFYSBASSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-10(2)3-4-13-6-7(9)5-8(11)12/h9H,3-6H2,1-2H3,(H,11,12)/b9-7-.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid?
4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid has a molecular weight of 188.23 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-3-iminobutanoic acid is sourced from PubChem (CID 54506904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).