ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate

C16H17BrN2O2 — CID 63423036

IUPACethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1Nc1ccc(C)c(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-3-21-16(20)13-8-11(18)5-7-15(13)19-12-6-4-10(2)14(17)9-12/h4-9,19H,3,18H2,1-2H3
InChIKeyUZUDNKHWTZTAAA-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.26
Rot. Bonds4

About ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate

ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate (PubChem CID 63423036) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate
PubChem CID63423036
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Nameethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1Nc1ccc(C)c(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-3-21-16(20)13-8-11(18)5-7-15(13)19-12-6-4-10(2)14(17)9-12/h4-9,19H,3,18H2,1-2H3
InChIKeyUZUDNKHWTZTAAA-UHFFFAOYSA-N
XLogP4.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.26
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 5-amino-2-(3-methylanilino)benzoate
CID 61307109
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 5-amino-2-(2,4-dibromoanilino)benzoate
CID 63423028
ethyl 5-amino-2-(2,5-dibromoanilino)benzoate
CID 63423432
ethyl 5-amino-2-(3-ethylanilino)benzoate
CID 63425793
propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646777
ethyl 5-amino-2-(3-methoxyanilino)benzoate
CID 61306565
methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 61313670
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
5-amino-2-(4-bromo-3-methylanilino)benzamide
CID 61306866
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate?
The IUPAC name of ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate (CID 63423036) is ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate?
The canonical SMILES for ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate is CCOC(=O)c1cc(N)ccc1Nc1ccc(C)c(Br)c1.
What is the InChIKey of ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate?
The InChIKey is UZUDNKHWTZTAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-3-21-16(20)13-8-11(18)5-7-15(13)19-12-6-4-10(2)14(17)9-12/h4-9,19H,3,18H2,1-2H3.
What are the key properties of ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate?
ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate has a molecular weight of 349.23 g/mol, XLogP of 4.26, 4 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-bromo-4-methylanilino)benzoate is sourced from PubChem (CID 63423036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).