cyclobutanone;4-ethylaniline

C12H17NO — CID 142964401

IUPACcyclobutanone;4-ethylaniline
SMILESCCc1ccc(N)cc1.O=C1CCC1
InChIInChI=1S/C8H11N.C4H6O/c1-2-7-3-5-8(9)6-4-7;5-4-2-1-3-4/h3-6H,2,9H2,1H3;1-3H2
InChIKeyARPUFTVQTZCRQS-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.57
Rot. Bonds1

About cyclobutanone;4-ethylaniline

cyclobutanone;4-ethylaniline (PubChem CID 142964401) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is cyclobutanone;4-ethylaniline.

Molecular Properties

Compound Namecyclobutanone;4-ethylaniline
PubChem CID142964401
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Namecyclobutanone;4-ethylaniline
SMILESCCc1ccc(N)cc1.O=C1CCC1
InChIInChI=1S/C8H11N.C4H6O/c1-2-7-3-5-8(9)6-4-7;5-4-2-1-3-4/h3-6H,2,9H2,1H3;1-3H2
InChIKeyARPUFTVQTZCRQS-UHFFFAOYSA-N
XLogP2.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 cyclobutanone;4-ethylaniline?
The IUPAC name of cyclobutanone;4-ethylaniline (CID 142964401) is cyclobutanone;4-ethylaniline.
What is the SMILES notation for cyclobutanone;4-ethylaniline?
The canonical SMILES for cyclobutanone;4-ethylaniline is CCc1ccc(N)cc1.O=C1CCC1.
What is the InChIKey of cyclobutanone;4-ethylaniline?
The InChIKey is ARPUFTVQTZCRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C4H6O/c1-2-7-3-5-8(9)6-4-7;5-4-2-1-3-4/h3-6H,2,9H2,1H3;1-3H2.
What are the key properties of cyclobutanone;4-ethylaniline?
cyclobutanone;4-ethylaniline has a molecular weight of 191.27 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutanone;4-ethylaniline is sourced from PubChem (CID 142964401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).