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

C12H14BrNO2 — CID 106197899

IUPAC3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
SMILESCC(C)=CCNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-8(2)5-6-14-11-4-3-9(12(15)16)7-10(11)13/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyGASPGHNDKVACBV-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.53
Rot. Bonds4

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

3-bromo-4-(3-methylbut-2-enylamino)benzoic acid (PubChem CID 106197899) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbut-2-enylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
PubChem CID106197899
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
SMILESCC(C)=CCNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-8(2)5-6-14-11-4-3-9(12(15)16)7-10(11)13/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyGASPGHNDKVACBV-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

3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
3-(3-methylbut-2-enylamino)benzoic acid
CID 25107134
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 82801190
3-amino-4-(3-methylbut-2-enylamino)benzamide
CID 106182418
5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid
CID 106197911
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid
CID 82800454

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbut-2-enylamino)benzoic acid?
The IUPAC name of 3-bromo-4-(3-methylbut-2-enylamino)benzoic acid (CID 106197899) is 3-bromo-4-(3-methylbut-2-enylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3-methylbut-2-enylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-(3-methylbut-2-enylamino)benzoic acid is CC(C)=CCNc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylbut-2-enylamino)benzoic acid?
The InChIKey is GASPGHNDKVACBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8(2)5-6-14-11-4-3-9(12(15)16)7-10(11)13/h3-5,7,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-4-(3-methylbut-2-enylamino)benzoic acid?
3-bromo-4-(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 3-bromo-4-(3-methylbut-2-enylamino)benzoic acid is sourced from PubChem (CID 106197899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).