3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid

C16H16BrNO2 — CID 82800677

IUPAC3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
SMILESCc1ccccc1C(C)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-10-5-3-4-6-13(10)11(2)18-15-8-7-12(16(19)20)9-14(15)17/h3-9,11,18H,1-2H3,(H,19,20)
InChIKeyZGIFFUCFPXERJJ-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.63
Rot. Bonds4

About 3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid

3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid (PubChem CID 82800677) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
PubChem CID82800677
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
SMILESCc1ccccc1C(C)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-10-5-3-4-6-13(10)11(2)18-15-8-7-12(16(19)20)9-14(15)17/h3-9,11,18H,1-2H3,(H,19,20)
InChIKeyZGIFFUCFPXERJJ-UHFFFAOYSA-N
XLogP4.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 82801714
3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid
CID 82787749
3-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzoic acid
CID 43727547
2-[1-(2-methylphenyl)ethylamino]pyridine-4-carboxylic acid
CID 60709058
3-fluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 62710157
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
CID 82963526
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline
CID 60790956
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 82800377
4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
CID 43736128

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid (CID 82800677) is 3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid is Cc1ccccc1C(C)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid?
The InChIKey is ZGIFFUCFPXERJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-5-3-4-6-13(10)11(2)18-15-8-7-12(16(19)20)9-14(15)17/h3-9,11,18H,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid?
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 82800677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).