3-iminobutyl acetate

C6H11NO2 — CID 163586069

IUPAC3-iminobutyl acetate
SMILES[H]/N=C(\C)CCOC(C)=O
InChIInChI=1S/C6H11NO2/c1-5(7)3-4-9-6(2)8/h7H,3-4H2,1-2H3/b7-5+
InChIKeyGLONIXVDAOXGIR-FNORWQNLSA-N
MW129.16 g/mol
LogP0.98
Rot. Bonds3

About 3-iminobutyl acetate

3-iminobutyl acetate (PubChem CID 163586069) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-iminobutyl acetate.

Molecular Properties

Compound Name3-iminobutyl acetate
PubChem CID163586069
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-iminobutyl acetate
SMILES[H]/N=C(\C)CCOC(C)=O
InChIInChI=1S/C6H11NO2/c1-5(7)3-4-9-6(2)8/h7H,3-4H2,1-2H3/b7-5+
InChIKeyGLONIXVDAOXGIR-FNORWQNLSA-N
XLogP0.98
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-4-iminobutyl) acetate
CID 118644708
(5-amino-5-iminopentyl) acetate
CID 54523282
(3-amino-3-oxopropyl) acetate
CID 19981550
3-iminobutyl 4-methoxybenzoate
CID 175881031
(3-chloro-4-methylpent-3-enyl) acetate
CID 142889748
(3-acetyl-4-methylpent-3-enyl) acetate
CID 140995275
3-iminobutan-1-ol
CID 54468047
11-acetyloxyundecyl acetate
CID 87784419
acetic acid;2-acetyloxyethyl acetate;azane
CID 18969564
bis(2-acetyloxyethyl acetate);amino acetate
CID 87902922
(3-acetamido-3-oxopropyl) acetate
CID 20757985
(4-hydroxy-3-oxopentyl) acetate
CID 57172165

Frequently Asked Questions

What is the IUPAC name of 3-iminobutyl acetate?
The IUPAC name of 3-iminobutyl acetate (CID 163586069) is 3-iminobutyl acetate.
What is the SMILES notation for 3-iminobutyl acetate?
The canonical SMILES for 3-iminobutyl acetate is [H]/N=C(\C)CCOC(C)=O.
What is the InChIKey of 3-iminobutyl acetate?
The InChIKey is GLONIXVDAOXGIR-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(7)3-4-9-6(2)8/h7H,3-4H2,1-2H3/b7-5+.
What are the key properties of 3-iminobutyl acetate?
3-iminobutyl acetate has a molecular weight of 129.16 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminobutyl acetate is sourced from PubChem (CID 163586069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).