4-bromo-2-(2-cyclopropylethylamino)benzoic acid

C12H14BrNO2 — CID 114907421

IUPAC4-bromo-2-(2-cyclopropylethylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCCC1CC1
InChIInChI=1S/C12H14BrNO2/c13-9-3-4-10(12(15)16)11(7-9)14-6-5-8-1-2-8/h3-4,7-8,14H,1-2,5-6H2,(H,15,16)
InChIKeyLLJRDQFHNPFQLS-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.36
Rot. Bonds5

About 4-bromo-2-(2-cyclopropylethylamino)benzoic acid

4-bromo-2-(2-cyclopropylethylamino)benzoic acid (PubChem CID 114907421) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-bromo-2-(2-cyclopropylethylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-cyclopropylethylamino)benzoic acid
PubChem CID114907421
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-bromo-2-(2-cyclopropylethylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCCC1CC1
InChIInChI=1S/C12H14BrNO2/c13-9-3-4-10(12(15)16)11(7-9)14-6-5-8-1-2-8/h3-4,7-8,14H,1-2,5-6H2,(H,15,16)
InChIKeyLLJRDQFHNPFQLS-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 114903264
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
CID 114907208
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 114907394
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315
4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
CID 114907526
4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 114907266
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
2-amino-3-(2-cyclopropylethylamino)benzoic acid
CID 115546421
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-cyclopropylethylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(2-cyclopropylethylamino)benzoic acid (CID 114907421) is 4-bromo-2-(2-cyclopropylethylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-cyclopropylethylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-cyclopropylethylamino)benzoic acid is O=C(O)c1ccc(Br)cc1NCCC1CC1.
What is the InChIKey of 4-bromo-2-(2-cyclopropylethylamino)benzoic acid?
The InChIKey is LLJRDQFHNPFQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-9-3-4-10(12(15)16)11(7-9)14-6-5-8-1-2-8/h3-4,7-8,14H,1-2,5-6H2,(H,15,16).
What are the key properties of 4-bromo-2-(2-cyclopropylethylamino)benzoic acid?
4-bromo-2-(2-cyclopropylethylamino)benzoic acid has a molecular weight of 284.15 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-cyclopropylethylamino)benzoic acid is sourced from PubChem (CID 114907421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).