propyl 5-amino-2-(ethylamino)benzoate

C12H18N2O2 — CID 100637868

IUPACpropyl 5-amino-2-(ethylamino)benzoate
SMILESCCCOC(=O)c1cc(N)ccc1NCC
InChIInChI=1S/C12H18N2O2/c1-3-7-16-12(15)10-8-9(13)5-6-11(10)14-4-2/h5-6,8,14H,3-4,7,13H2,1-2H3
InChIKeyAOGQFKBVHJKTKM-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.27
Rot. Bonds5

About propyl 5-amino-2-(ethylamino)benzoate

propyl 5-amino-2-(ethylamino)benzoate (PubChem CID 100637868) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is propyl 5-amino-2-(ethylamino)benzoate.

Molecular Properties

Compound Namepropyl 5-amino-2-(ethylamino)benzoate
PubChem CID100637868
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namepropyl 5-amino-2-(ethylamino)benzoate
SMILESCCCOC(=O)c1cc(N)ccc1NCC
InChIInChI=1S/C12H18N2O2/c1-3-7-16-12(15)10-8-9(13)5-6-11(10)14-4-2/h5-6,8,14H,3-4,7,13H2,1-2H3
InChIKeyAOGQFKBVHJKTKM-UHFFFAOYSA-N
XLogP2.27
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.27
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

propyl 5-amino-2-(propylamino)benzoate
CID 100638070
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
propyl 5-amino-2-(methylamino)benzoate
CID 100637694
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
5-amino-2-(ethylamino)-N-methylbenzamide
CID 100637917
5-amino-2-(ethylamino)-N-(2-methoxyethyl)benzamide
CID 100638026
propyl 5-amino-2-(2-ethoxyanilino)benzoate
CID 100648721
ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
CID 61307532
hexyl 2-acetamido-5-aminobenzoate
CID 157010770
propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646777
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
CID 100647977
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428

Frequently Asked Questions

What is the IUPAC name of propyl 5-amino-2-(ethylamino)benzoate?
The IUPAC name of propyl 5-amino-2-(ethylamino)benzoate (CID 100637868) is propyl 5-amino-2-(ethylamino)benzoate.
What is the SMILES notation for propyl 5-amino-2-(ethylamino)benzoate?
The canonical SMILES for propyl 5-amino-2-(ethylamino)benzoate is CCCOC(=O)c1cc(N)ccc1NCC.
What is the InChIKey of propyl 5-amino-2-(ethylamino)benzoate?
The InChIKey is AOGQFKBVHJKTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-7-16-12(15)10-8-9(13)5-6-11(10)14-4-2/h5-6,8,14H,3-4,7,13H2,1-2H3.
What are the key properties of propyl 5-amino-2-(ethylamino)benzoate?
propyl 5-amino-2-(ethylamino)benzoate has a molecular weight of 222.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-amino-2-(ethylamino)benzoate is sourced from PubChem (CID 100637868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).