propan-2-yl 5-amino-2-(3-chloroanilino)benzoate

C16H17ClN2O2 — CID 100645280

IUPACpropan-2-yl 5-amino-2-(3-chloroanilino)benzoate
SMILESCC(C)OC(=O)c1cc(N)ccc1Nc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c1-10(2)21-16(20)14-9-12(18)6-7-15(14)19-13-5-3-4-11(17)8-13/h3-10,19H,18H2,1-2H3
InChIKeyHXQQRGQSGLEHIT-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.23
Rot. Bonds4

About propan-2-yl 5-amino-2-(3-chloroanilino)benzoate

propan-2-yl 5-amino-2-(3-chloroanilino)benzoate (PubChem CID 100645280) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is propan-2-yl 5-amino-2-(3-chloroanilino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-2-(3-chloroanilino)benzoate
PubChem CID100645280
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Namepropan-2-yl 5-amino-2-(3-chloroanilino)benzoate
SMILESCC(C)OC(=O)c1cc(N)ccc1Nc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c1-10(2)21-16(20)14-9-12(18)6-7-15(14)19-13-5-3-4-11(17)8-13/h3-10,19H,18H2,1-2H3
InChIKeyHXQQRGQSGLEHIT-UHFFFAOYSA-N
XLogP4.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.23
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

propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646799
ethyl 5-amino-2-(3-methylanilino)benzoate
CID 61307109
ethyl 5-amino-2-(3-ethylanilino)benzoate
CID 63425793
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
methyl 2-amino-5-(3-chloroanilino)pyridine-4-carboxylate
CID 114194731
methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 61313670
ethyl 5-amino-2-(3-methoxyanilino)benzoate
CID 61306565
propan-2-yl 6-[(3-chlorophenyl)carbamoyl]pyridine-2-carboxylate
CID 5042562
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
CID 100653770
propan-2-yl 5-amino-2-(butylamino)benzoate
CID 100638483

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-2-(3-chloroanilino)benzoate?
The IUPAC name of propan-2-yl 5-amino-2-(3-chloroanilino)benzoate (CID 100645280) is propan-2-yl 5-amino-2-(3-chloroanilino)benzoate.
What is the SMILES notation for propan-2-yl 5-amino-2-(3-chloroanilino)benzoate?
The canonical SMILES for propan-2-yl 5-amino-2-(3-chloroanilino)benzoate is CC(C)OC(=O)c1cc(N)ccc1Nc1cccc(Cl)c1.
What is the InChIKey of propan-2-yl 5-amino-2-(3-chloroanilino)benzoate?
The InChIKey is HXQQRGQSGLEHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10(2)21-16(20)14-9-12(18)6-7-15(14)19-13-5-3-4-11(17)8-13/h3-10,19H,18H2,1-2H3.
What are the key properties of propan-2-yl 5-amino-2-(3-chloroanilino)benzoate?
propan-2-yl 5-amino-2-(3-chloroanilino)benzoate has a molecular weight of 304.78 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-2-(3-chloroanilino)benzoate is sourced from PubChem (CID 100645280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).