aniline;ethyl 3-anilinopropanoate

C17H22N2O2 — CID 158808649

IUPACaniline;ethyl 3-anilinopropanoate
SMILESCCOC(=O)CCNc1ccccc1.Nc1ccccc1
InChIInChI=1S/C11H15NO2.C6H7N/c1-2-14-11(13)8-9-12-10-6-4-3-5-7-10;7-6-4-2-1-3-5-6/h3-7,12H,2,8-9H2,1H3;1-5H,7H2
InChIKeyIUJZXCDGPYNPBC-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.32
Rot. Bonds5

About aniline;ethyl 3-anilinopropanoate

aniline;ethyl 3-anilinopropanoate (PubChem CID 158808649) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is aniline;ethyl 3-anilinopropanoate.

Molecular Properties

Compound Nameaniline;ethyl 3-anilinopropanoate
PubChem CID158808649
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameaniline;ethyl 3-anilinopropanoate
SMILESCCOC(=O)CCNc1ccccc1.Nc1ccccc1
InChIInChI=1S/C11H15NO2.C6H7N/c1-2-14-11(13)8-9-12-10-6-4-3-5-7-10;7-6-4-2-1-3-5-6/h3-7,12H,2,8-9H2,1H3;1-5H,7H2
InChIKeyIUJZXCDGPYNPBC-UHFFFAOYSA-N
XLogP3.32
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-anilinopropanoate
CID 10910393
ethyl 3-(4-methylanilino)propanoate
CID 23052674
ethyl 3-(3-ethylanilino)propanoate
CID 43365421
ethyl 3-(3-carbamoylanilino)propanoate
CID 114003548
octyl 3-anilinopropanoate
CID 63541566
ethyl 3-(pyridin-3-ylamino)propanoate;hydrochloride
CID 172819614
3,3-dimethylbutyl 3-anilinopropanoate
CID 66225531
ethyl 3-(2-iodoanilino)propanoate
CID 43174220
ethyl 3-(3,4-dibromoanilino)propanoate
CID 23052858
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
3-(3,5-dimethylanilino)propanamide;ethyl 3-(3,5-dimethylanilino)propanoate;methane
CID 160767961
ethyl 3-(3-butan-2-yloxyanilino)propanoate
CID 62327020

Frequently Asked Questions

What is the IUPAC name of aniline;ethyl 3-anilinopropanoate?
The IUPAC name of aniline;ethyl 3-anilinopropanoate (CID 158808649) is aniline;ethyl 3-anilinopropanoate.
What is the SMILES notation for aniline;ethyl 3-anilinopropanoate?
The canonical SMILES for aniline;ethyl 3-anilinopropanoate is CCOC(=O)CCNc1ccccc1.Nc1ccccc1.
What is the InChIKey of aniline;ethyl 3-anilinopropanoate?
The InChIKey is IUJZXCDGPYNPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C6H7N/c1-2-14-11(13)8-9-12-10-6-4-3-5-7-10;7-6-4-2-1-3-5-6/h3-7,12H,2,8-9H2,1H3;1-5H,7H2.
What are the key properties of aniline;ethyl 3-anilinopropanoate?
aniline;ethyl 3-anilinopropanoate has a molecular weight of 286.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;ethyl 3-anilinopropanoate is sourced from PubChem (CID 158808649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).