3-propyliminopropyl acetate

C8H15NO2 — CID 175881021

IUPAC3-propyliminopropyl acetate
SMILESCCC/N=C/CCOC(C)=O
InChIInChI=1S/C8H15NO2/c1-3-5-9-6-4-7-11-8(2)10/h6H,3-5,7H2,1-2H3/b9-6+
InChIKeyBKLUALSSCKXZIA-RMKNXTFCSA-N
MW157.21 g/mol
LogP1.42
Rot. Bonds5

About 3-propyliminopropyl acetate

3-propyliminopropyl acetate (PubChem CID 175881021) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-propyliminopropyl acetate.

Molecular Properties

Compound Name3-propyliminopropyl acetate
PubChem CID175881021
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-propyliminopropyl acetate
SMILESCCC/N=C/CCOC(C)=O
InChIInChI=1S/C8H15NO2/c1-3-5-9-6-4-7-11-8(2)10/h6H,3-5,7H2,1-2H3/b9-6+
InChIKeyBKLUALSSCKXZIA-RMKNXTFCSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propyliminopropyl acetate?
The IUPAC name of 3-propyliminopropyl acetate (CID 175881021) is 3-propyliminopropyl acetate.
What is the SMILES notation for 3-propyliminopropyl acetate?
The canonical SMILES for 3-propyliminopropyl acetate is CCC/N=C/CCOC(C)=O.
What is the InChIKey of 3-propyliminopropyl acetate?
The InChIKey is BKLUALSSCKXZIA-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-5-9-6-4-7-11-8(2)10/h6H,3-5,7H2,1-2H3/b9-6+.
What are the key properties of 3-propyliminopropyl acetate?
3-propyliminopropyl acetate has a molecular weight of 157.21 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyliminopropyl acetate is sourced from PubChem (CID 175881021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).