(1-ethylpyrrolidin-3-yl) 4-aminobenzoate

C13H18N2O2 — CID 117066621

IUPAC(1-ethylpyrrolidin-3-yl) 4-aminobenzoate
SMILESCCN1CCC(OC(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C13H18N2O2/c1-2-15-8-7-12(9-15)17-13(16)10-3-5-11(14)6-4-10/h3-6,12H,2,7-9,14H2,1H3
InChIKeyOITDXBVMPSPZRF-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.52
Rot. Bonds3

About (1-ethylpyrrolidin-3-yl) 4-aminobenzoate

(1-ethylpyrrolidin-3-yl) 4-aminobenzoate (PubChem CID 117066621) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (1-ethylpyrrolidin-3-yl) 4-aminobenzoate.

Molecular Properties

Compound Name(1-ethylpyrrolidin-3-yl) 4-aminobenzoate
PubChem CID117066621
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(1-ethylpyrrolidin-3-yl) 4-aminobenzoate
SMILESCCN1CCC(OC(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C13H18N2O2/c1-2-15-8-7-12(9-15)17-13(16)10-3-5-11(14)6-4-10/h3-6,12H,2,7-9,14H2,1H3
InChIKeyOITDXBVMPSPZRF-UHFFFAOYSA-N
XLogP1.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylpiperidin-4-yl) 4-aminobenzoate
CID 3060683
(3,4-dimethylcyclohexyl) 4-aminobenzoate
CID 64746890
[(3R)-1-ethylpyrrolidin-3-yl] 2,2-dimethylpropanoate
CID 97355933
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044
(1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 42904771
oxolan-3-yl 4-aminobenzoate
CID 63558656
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932
2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl 4-aminobenzoate
CID 90474354
ethyl 4-aminobenzoate
CID 2337
(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
CID 112741420
(1-ethylpiperidin-3-yl) 2,2-diphenylacetate;hydrobromide
CID 67518430
(4-aminophenyl)-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 119826621

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrrolidin-3-yl) 4-aminobenzoate?
The IUPAC name of (1-ethylpyrrolidin-3-yl) 4-aminobenzoate (CID 117066621) is (1-ethylpyrrolidin-3-yl) 4-aminobenzoate.
What is the SMILES notation for (1-ethylpyrrolidin-3-yl) 4-aminobenzoate?
The canonical SMILES for (1-ethylpyrrolidin-3-yl) 4-aminobenzoate is CCN1CCC(OC(=O)c2ccc(N)cc2)C1.
What is the InChIKey of (1-ethylpyrrolidin-3-yl) 4-aminobenzoate?
The InChIKey is OITDXBVMPSPZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-15-8-7-12(9-15)17-13(16)10-3-5-11(14)6-4-10/h3-6,12H,2,7-9,14H2,1H3.
What are the key properties of (1-ethylpyrrolidin-3-yl) 4-aminobenzoate?
(1-ethylpyrrolidin-3-yl) 4-aminobenzoate has a molecular weight of 234.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrrolidin-3-yl) 4-aminobenzoate is sourced from PubChem (CID 117066621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).