4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid

C13H18BrNO2 — CID 114907304

IUPAC4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
SMILESCCC(C)C(C)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-4-8(2)9(3)15-12-7-10(14)5-6-11(12)13(16)17/h5-9,15H,4H2,1-3H3,(H,16,17)
InChIKeyVVELMDJRHUKKIU-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.99
Rot. Bonds5

About 4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid

4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid (PubChem CID 114907304) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
PubChem CID114907304
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
SMILESCCC(C)C(C)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-4-8(2)9(3)15-12-7-10(14)5-6-11(12)13(16)17/h5-9,15H,4H2,1-3H3,(H,16,17)
InChIKeyVVELMDJRHUKKIU-UHFFFAOYSA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid
CID 81304860
4-bromo-2-(but-3-en-2-ylamino)benzoic acid
CID 114907517
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 114907394
4-bromo-2-(methylamino)benzoic acid
CID 13384102
5-bromo-2-(3-methylbutan-2-ylamino)benzoic acid
CID 114895417
4-bromo-2-(2-phenylpropylamino)benzoic acid
CID 114907492
2-(5-bromo-2-carbamoylanilino)butanoic acid
CID 114900890
4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid
CID 114907313
4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
CID 114009475
4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61479101
4-bromo-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 61458795

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid (CID 114907304) is 4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid is CCC(C)C(C)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid?
The InChIKey is VVELMDJRHUKKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-8(2)9(3)15-12-7-10(14)5-6-11(12)13(16)17/h5-9,15H,4H2,1-3H3,(H,16,17).
What are the key properties of 4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid?
4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid is sourced from PubChem (CID 114907304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).