5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid

C11H14BrNO2 — CID 114895602

IUPAC5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(C)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H14BrNO2/c1-7(2)13(3)10-5-4-8(12)6-9(10)11(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyNJMSABJNKGYYNP-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.99
Rot. Bonds3

About 5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid

5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid (PubChem CID 114895602) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid
PubChem CID114895602
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(C)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H14BrNO2/c1-7(2)13(3)10-5-4-8(12)6-9(10)11(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyNJMSABJNKGYYNP-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 55222858
5-bromo-2-(4-ethyl-N-methylanilino)benzoic acid
CID 114895690
1-[5-bromo-2-[methyl(pentan-3-yl)amino]phenyl]ethanone
CID 82967354
5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid
CID 114895693
5-methyl-2-[methyl(3-methylbutan-2-yl)amino]benzoic acid
CID 62514826
5-bromo-2-[methyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 114895625
5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 103601812
2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid
CID 19750856
5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 114895667
2-[(5-bromo-2-methylbenzoyl)-methylamino]benzoic acid
CID 65306621
1-(5-bromo-2-methylphenyl)-2-hydroxypropan-1-one
CID 83720106
5-bromo-2-(dimethylsulfamoylamino)benzoic acid
CID 55031300

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid (CID 114895602) is 5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid is CC(C)N(C)c1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid?
The InChIKey is NJMSABJNKGYYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-7(2)13(3)10-5-4-8(12)6-9(10)11(14)15/h4-7H,1-3H3,(H,14,15).
What are the key properties of 5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid?
5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid has a molecular weight of 272.14 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid is sourced from PubChem (CID 114895602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).