ethyl acetate;4-methylaniline

C11H17NO2 — CID 159639684

IUPACethyl acetate;4-methylaniline
SMILESCCOC(C)=O.Cc1ccc(N)cc1
InChIInChI=1S/C7H9N.C4H8O2/c1-6-2-4-7(8)5-3-6;1-3-6-4(2)5/h2-5H,8H2,1H3;3H2,1-2H3
InChIKeyMQEPXUYDUAXWHS-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.15
Rot. Bonds1

About ethyl acetate;4-methylaniline

ethyl acetate;4-methylaniline (PubChem CID 159639684) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl acetate;4-methylaniline.

Molecular Properties

Compound Nameethyl acetate;4-methylaniline
PubChem CID159639684
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl acetate;4-methylaniline
SMILESCCOC(C)=O.Cc1ccc(N)cc1
InChIInChI=1S/C7H9N.C4H8O2/c1-6-2-4-7(8)5-3-6;1-3-6-4(2)5/h2-5H,8H2,1H3;3H2,1-2H3
InChIKeyMQEPXUYDUAXWHS-UHFFFAOYSA-N
XLogP2.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;4-methylaniline?
The IUPAC name of ethyl acetate;4-methylaniline (CID 159639684) is ethyl acetate;4-methylaniline.
What is the SMILES notation for ethyl acetate;4-methylaniline?
The canonical SMILES for ethyl acetate;4-methylaniline is CCOC(C)=O.Cc1ccc(N)cc1.
What is the InChIKey of ethyl acetate;4-methylaniline?
The InChIKey is MQEPXUYDUAXWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C4H8O2/c1-6-2-4-7(8)5-3-6;1-3-6-4(2)5/h2-5H,8H2,1H3;3H2,1-2H3.
What are the key properties of ethyl acetate;4-methylaniline?
ethyl acetate;4-methylaniline has a molecular weight of 195.26 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;4-methylaniline is sourced from PubChem (CID 159639684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).