3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid

C16H15Br2NO2 — CID 60782030

IUPAC3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid
SMILESCc1c(NC(C)c2ccc(Br)cc2Br)cccc1C(=O)O
InChIInChI=1S/C16H15Br2NO2/c1-9-12(16(20)21)4-3-5-15(9)19-10(2)13-7-6-11(17)8-14(13)18/h3-8,10,19H,1-2H3,(H,20,21)
InChIKeyKSHZSGIOYBBXGB-UHFFFAOYSA-N
MW413.11 g/mol
LogP5.39
Rot. Bonds4

About 3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid

3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid (PubChem CID 60782030) has the molecular formula C16H15Br2NO2 and a molecular weight of 413.11 g/mol. Its IUPAC name is 3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid
PubChem CID60782030
Molecular FormulaC16H15Br2NO2
Molecular Weight413.11 g/mol
Exact Mass410.95
IUPAC Name3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid
SMILESCc1c(NC(C)c2ccc(Br)cc2Br)cccc1C(=O)O
InChIInChI=1S/C16H15Br2NO2/c1-9-12(16(20)21)4-3-5-15(9)19-10(2)13-7-6-11(17)8-14(13)18/h3-8,10,19H,1-2H3,(H,20,21)
InChIKeyKSHZSGIOYBBXGB-UHFFFAOYSA-N
XLogP5.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.11
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid 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

3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzamide
CID 60781874
2-methyl-3-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 43737323
4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid
CID 60781692
2-methyl-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 43737318
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid
CID 43737282
5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 114895551
3-[1-(2-fluoro-4-hydroxyphenyl)ethylamino]-2-methylbenzamide
CID 107714808
4-bromo-N-[1-(2,4-dibromophenyl)ethyl]-2-fluoroaniline
CID 60781277
2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789397
N-[1-(2,4-dibromophenyl)ethyl]-2-ethoxyaniline
CID 60781271
5-bromo-2-[1-(2,4-dichlorophenyl)ethylamino]benzoic acid
CID 114895419
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
CID 107737786

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid (CID 60782030) is 3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid is Cc1c(NC(C)c2ccc(Br)cc2Br)cccc1C(=O)O.
What is the InChIKey of 3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid?
The InChIKey is KSHZSGIOYBBXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO2/c1-9-12(16(20)21)4-3-5-15(9)19-10(2)13-7-6-11(17)8-14(13)18/h3-8,10,19H,1-2H3,(H,20,21).
What are the key properties of 3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid?
3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid has a molecular weight of 413.11 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid is sourced from PubChem (CID 60782030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).