ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate

C16H17ClN2O2 — CID 62532105

IUPACethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c1-2-21-16(20)14-9-13(18)6-7-15(14)19-10-11-4-3-5-12(17)8-11/h3-9,19H,2,10,18H2,1H3
InChIKeyGDEVDKJCTVHYBN-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.71
Rot. Bonds5

About ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate

ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate (PubChem CID 62532105) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate
PubChem CID62532105
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Nameethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c1-2-21-16(20)14-9-13(18)6-7-15(14)19-10-11-4-3-5-12(17)8-11/h3-9,19H,2,10,18H2,1H3
InChIKeyGDEVDKJCTVHYBN-UHFFFAOYSA-N
XLogP3.71
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.71
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-amino-4-[(3-chlorophenyl)methylamino]benzoate
CID 62532277
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
2-[(3-aminophenyl)methylamino]-5-chlorobenzamide
CID 62500264
ethyl 5-amino-2-(3-ethylanilino)benzoate
CID 63425793
ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637817
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
ethyl 5-amino-2-(3-chloro-2-fluoroanilino)benzoate
CID 63425405
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428
ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate
CID 103481240
ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate
CID 114701709
ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
CID 61307532

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate?
The IUPAC name of ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate (CID 62532105) is ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate is CCOC(=O)c1cc(N)ccc1NCc1cccc(Cl)c1.
What is the InChIKey of ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate?
The InChIKey is GDEVDKJCTVHYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-2-21-16(20)14-9-13(18)6-7-15(14)19-10-11-4-3-5-12(17)8-11/h3-9,19H,2,10,18H2,1H3.
What are the key properties of ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate?
ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate has a molecular weight of 304.78 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate is sourced from PubChem (CID 62532105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).