propyl 2-[(4-methylphenyl)methylideneamino]acetate

C13H17NO2 — CID 141262028

IUPACpropyl 2-[(4-methylphenyl)methylideneamino]acetate
SMILESCCCOC(=O)C/N=C/c1ccc(C)cc1
InChIInChI=1S/C13H17NO2/c1-3-8-16-13(15)10-14-9-12-6-4-11(2)5-7-12/h4-7,9H,3,8,10H2,1-2H3/b14-9+
InChIKeyIOWRLCYABFHPBO-NTEUORMPSA-N
MW219.28 g/mol
LogP2.37
Rot. Bonds5

About propyl 2-[(4-methylphenyl)methylideneamino]acetate

propyl 2-[(4-methylphenyl)methylideneamino]acetate (PubChem CID 141262028) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is propyl 2-[(4-methylphenyl)methylideneamino]acetate.

Molecular Properties

Compound Namepropyl 2-[(4-methylphenyl)methylideneamino]acetate
PubChem CID141262028
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namepropyl 2-[(4-methylphenyl)methylideneamino]acetate
SMILESCCCOC(=O)C/N=C/c1ccc(C)cc1
InChIInChI=1S/C13H17NO2/c1-3-8-16-13(15)10-14-9-12-6-4-11(2)5-7-12/h4-7,9H,3,8,10H2,1-2H3/b14-9+
InChIKeyIOWRLCYABFHPBO-NTEUORMPSA-N
XLogP2.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[(4-methylphenyl)methylideneamino]acetate?
The IUPAC name of propyl 2-[(4-methylphenyl)methylideneamino]acetate (CID 141262028) is propyl 2-[(4-methylphenyl)methylideneamino]acetate.
What is the SMILES notation for propyl 2-[(4-methylphenyl)methylideneamino]acetate?
The canonical SMILES for propyl 2-[(4-methylphenyl)methylideneamino]acetate is CCCOC(=O)C/N=C/c1ccc(C)cc1.
What is the InChIKey of propyl 2-[(4-methylphenyl)methylideneamino]acetate?
The InChIKey is IOWRLCYABFHPBO-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-8-16-13(15)10-14-9-12-6-4-11(2)5-7-12/h4-7,9H,3,8,10H2,1-2H3/b14-9+.
What are the key properties of propyl 2-[(4-methylphenyl)methylideneamino]acetate?
propyl 2-[(4-methylphenyl)methylideneamino]acetate has a molecular weight of 219.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(4-methylphenyl)methylideneamino]acetate is sourced from PubChem (CID 141262028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).