ethyl 3-amino-4-(3-chloroanilino)benzoate

C15H15ClN2O2 — CID 61307975

IUPACethyl 3-amino-4-(3-chloroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2cccc(Cl)c2)c(N)c1
InChIInChI=1S/C15H15ClN2O2/c1-2-20-15(19)10-6-7-14(13(17)8-10)18-12-5-3-4-11(16)9-12/h3-9,18H,2,17H2,1H3
InChIKeyIERCFHOEIXVAJC-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.84
Rot. Bonds4

About ethyl 3-amino-4-(3-chloroanilino)benzoate

ethyl 3-amino-4-(3-chloroanilino)benzoate (PubChem CID 61307975) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is ethyl 3-amino-4-(3-chloroanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(3-chloroanilino)benzoate
PubChem CID61307975
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Nameethyl 3-amino-4-(3-chloroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2cccc(Cl)c2)c(N)c1
InChIInChI=1S/C15H15ClN2O2/c1-2-20-15(19)10-6-7-14(13(17)8-10)18-12-5-3-4-11(16)9-12/h3-9,18H,2,17H2,1H3
InChIKeyIERCFHOEIXVAJC-UHFFFAOYSA-N
XLogP3.84
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.84
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-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-amino-4-[(3-chlorophenyl)methylamino]benzoate
CID 62532277
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate
CID 61306739
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 5-(3-chloroanilino)pyridine-3-carboxylate
CID 82535073
ethyl 3-(2-amino-4-isocyanoanilino)benzoate
CID 59419818
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674
ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
CID 67068489
ethyl N-[4-chloro-2-(3-chloroanilino)phenyl]carbamate
CID 12930188

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(3-chloroanilino)benzoate?
The IUPAC name of ethyl 3-amino-4-(3-chloroanilino)benzoate (CID 61307975) is ethyl 3-amino-4-(3-chloroanilino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(3-chloroanilino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(3-chloroanilino)benzoate is CCOC(=O)c1ccc(Nc2cccc(Cl)c2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(3-chloroanilino)benzoate?
The InChIKey is IERCFHOEIXVAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-2-20-15(19)10-6-7-14(13(17)8-10)18-12-5-3-4-11(16)9-12/h3-9,18H,2,17H2,1H3.
What are the key properties of ethyl 3-amino-4-(3-chloroanilino)benzoate?
ethyl 3-amino-4-(3-chloroanilino)benzoate has a molecular weight of 290.75 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(3-chloroanilino)benzoate is sourced from PubChem (CID 61307975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).