2-(dimethylamino)ethyl 3-iminobutanoate

C8H16N2O2 — CID 54111919

IUPAC2-(dimethylamino)ethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCN(C)C
InChIInChI=1S/C8H16N2O2/c1-7(9)6-8(11)12-5-4-10(2)3/h9H,4-6H2,1-3H3/b9-7+
InChIKeyNHSITPCVJZIBEB-VQHVLOKHSA-N
MW172.23 g/mol
LogP0.52
Rot. Bonds5

About 2-(dimethylamino)ethyl 3-iminobutanoate

2-(dimethylamino)ethyl 3-iminobutanoate (PubChem CID 54111919) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-iminobutanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-iminobutanoate
PubChem CID54111919
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name2-(dimethylamino)ethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCN(C)C
InChIInChI=1S/C8H16N2O2/c1-7(9)6-8(11)12-5-4-10(2)3/h9H,4-6H2,1-3H3/b9-7+
InChIKeyNHSITPCVJZIBEB-VQHVLOKHSA-N
XLogP0.52
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethylamino)ethyl 3-iminobutanoate
CID 53672453
2-Piperidin-1-ylethyl 3-iminobutanoate
CID 53959884
2-(Methylamino)ethyl 3-iminobutanoate
CID 54061790
Ethyl 4-(dimethylamino)-3-iminobutanoate
CID 54156700
2-Morpholin-4-ylethyl 3-iminobutanoate
CID 54312369
4-[2-(Dimethylamino)ethoxy]-3-iminobutanoic acid
CID 54506904
Ethyl 3-(2-methoxyethylimino)butanoate
CID 54551950
2-(Dimethylamino)ethyl 2-iminopropanoate
CID 130206317
4-[2-(Trimethylazaniumyl)acetyl]oxybutanimidate
CID 9899139

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-iminobutanoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-iminobutanoate (CID 54111919) is 2-(dimethylamino)ethyl 3-iminobutanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-iminobutanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 3-iminobutanoate?
The InChIKey is NHSITPCVJZIBEB-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-7(9)6-8(11)12-5-4-10(2)3/h9H,4-6H2,1-3H3/b9-7+.
What are the key properties of 2-(dimethylamino)ethyl 3-iminobutanoate?
2-(dimethylamino)ethyl 3-iminobutanoate has a molecular weight of 172.23 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-iminobutanoate is sourced from PubChem (CID 54111919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).