4-bromo-2-(3-methylbut-2-enylamino)benzoic acid

C12H14BrNO2 — CID 56648168

IUPAC4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
SMILESCC(C)=CCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H14BrNO2/c1-8(2)5-6-14-11-7-9(13)3-4-10(11)12(15)16/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyFVIVWMZCRHPEHX-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.53
Rot. Bonds4

About 4-bromo-2-(3-methylbut-2-enylamino)benzoic acid

4-bromo-2-(3-methylbut-2-enylamino)benzoic acid (PubChem CID 56648168) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-bromo-2-(3-methylbut-2-enylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
PubChem CID56648168
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
SMILESCC(C)=CCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H14BrNO2/c1-8(2)5-6-14-11-7-9(13)3-4-10(11)12(15)16/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyFVIVWMZCRHPEHX-UHFFFAOYSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-(3-methylbut-2-enyl)aniline
CID 107899791
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
CID 107899816
4-bromo-2-(methylamino)benzoic acid
CID 13384102
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid
CID 106197911
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
CID 114907208
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
4-bromo-2-(but-3-en-2-ylamino)benzoic acid
CID 114907517
5-bromo-2-(3-methylbut-2-enylamino)benzonitrile
CID 103525231
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methylbut-2-enylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(3-methylbut-2-enylamino)benzoic acid (CID 56648168) is 4-bromo-2-(3-methylbut-2-enylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-methylbut-2-enylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-methylbut-2-enylamino)benzoic acid is CC(C)=CCNc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(3-methylbut-2-enylamino)benzoic acid?
The InChIKey is FVIVWMZCRHPEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8(2)5-6-14-11-7-9(13)3-4-10(11)12(15)16/h3-5,7,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-2-(3-methylbut-2-enylamino)benzoic acid?
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid has a molecular weight of 284.15 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methylbut-2-enylamino)benzoic acid is sourced from PubChem (CID 56648168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).