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

C16H17BrN2O2 — CID 107637696

IUPACethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate
SMILESCCOC(=O)c1cc(Nc2cccc(Br)c2C)ccc1N
InChIInChI=1S/C16H17BrN2O2/c1-3-21-16(20)12-9-11(7-8-14(12)18)19-15-6-4-5-13(17)10(15)2/h4-9,19H,3,18H2,1-2H3
InChIKeyRCOCQEIDTPVVHH-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.26
Rot. Bonds4

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

ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate (PubChem CID 107637696) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate
PubChem CID107637696
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Nameethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate
SMILESCCOC(=O)c1cc(Nc2cccc(Br)c2C)ccc1N
InChIInChI=1S/C16H17BrN2O2/c1-3-21-16(20)12-9-11(7-8-14(12)18)19-15-6-4-5-13(17)10(15)2/h4-9,19H,3,18H2,1-2H3
InChIKeyRCOCQEIDTPVVHH-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'}

Analyze ethyl 2-amino-5-(3-bromo-2-methylanilino)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

ethyl 2-amino-5-(2-ethylanilino)benzoate
CID 63425437
ethyl 2-amino-5-(2,3-dichloroanilino)benzoate
CID 63425312
ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate
CID 115546383
ethyl 2-amino-5-(2,4-dichloroanilino)benzoate
CID 63425547
ethyl 2-amino-5-(4-iodoanilino)benzoate
CID 63425715
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
4-N-(3-bromo-2-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 107633687
ethyl 2-amino-5-(4-chloro-3-fluoroanilino)benzoate
CID 63423525
methyl 3-amino-2-(3-bromo-2-methylanilino)benzoate
CID 107637742
ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate
CID 63423036
[4-(3-bromo-2-methylanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanone
CID 69341741
ethyl 2-amino-5-(2-methylpropylamino)benzoate
CID 61312656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate?
The IUPAC name of ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate (CID 107637696) is ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate?
The canonical SMILES for ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate is CCOC(=O)c1cc(Nc2cccc(Br)c2C)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate?
The InChIKey is RCOCQEIDTPVVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-3-21-16(20)12-9-11(7-8-14(12)18)19-15-6-4-5-13(17)10(15)2/h4-9,19H,3,18H2,1-2H3.
What are the key properties of ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate?
ethyl 2-amino-5-(3-bromo-2-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 2-amino-5-(3-bromo-2-methylanilino)benzoate is sourced from PubChem (CID 107637696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).