ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate

C15H23N3O2 — CID 62642562

IUPACethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCCN1CCCC1
InChIInChI=1S/C15H23N3O2/c1-2-20-15(19)13-11-12(16)5-6-14(13)17-7-10-18-8-3-4-9-18/h5-6,11,17H,2-4,7-10,16H2,1H3
InChIKeyYCMPEZLFRKOCMC-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.95
Rot. Bonds6

About ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate

ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate (PubChem CID 62642562) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate
PubChem CID62642562
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nameethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCCN1CCCC1
InChIInChI=1S/C15H23N3O2/c1-2-20-15(19)13-11-12(16)5-6-14(13)17-7-10-18-8-3-4-9-18/h5-6,11,17H,2-4,7-10,16H2,1H3
InChIKeyYCMPEZLFRKOCMC-UHFFFAOYSA-N
XLogP1.95
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate
CID 106326870
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
ethyl 5-amino-2-[2-[ethyl(methyl)amino]ethylamino]benzoate
CID 62640727
ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
CID 61307532
ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80684480
ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate
CID 106432642
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428
propyl 5-amino-2-(propylamino)benzoate
CID 100638070
5-amino-N-methyl-2-(2-morpholin-4-ylethylamino)benzamide
CID 100655710

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate?
The IUPAC name of ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate (CID 62642562) is ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate?
The canonical SMILES for ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate is CCOC(=O)c1cc(N)ccc1NCCN1CCCC1.
What is the InChIKey of ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate?
The InChIKey is YCMPEZLFRKOCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-2-20-15(19)13-11-12(16)5-6-14(13)17-7-10-18-8-3-4-9-18/h5-6,11,17H,2-4,7-10,16H2,1H3.
What are the key properties of ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate?
ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate has a molecular weight of 277.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate is sourced from PubChem (CID 62642562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).