3-bromo-5-(2,2-dimethylheptylamino)benzoic acid

C16H24BrNO2 — CID 102823205

IUPAC3-bromo-5-(2,2-dimethylheptylamino)benzoic acid
SMILESCCCCCC(C)(C)CNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C16H24BrNO2/c1-4-5-6-7-16(2,3)11-18-14-9-12(15(19)20)8-13(17)10-14/h8-10,18H,4-7,11H2,1-3H3,(H,19,20)
InChIKeyVYXVTEDONWQEEY-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.17
Rot. Bonds8

About 3-bromo-5-(2,2-dimethylheptylamino)benzoic acid

3-bromo-5-(2,2-dimethylheptylamino)benzoic acid (PubChem CID 102823205) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-bromo-5-(2,2-dimethylheptylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2,2-dimethylheptylamino)benzoic acid
PubChem CID102823205
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name3-bromo-5-(2,2-dimethylheptylamino)benzoic acid
SMILESCCCCCC(C)(C)CNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C16H24BrNO2/c1-4-5-6-7-16(2,3)11-18-14-9-12(15(19)20)8-13(17)10-14/h8-10,18H,4-7,11H2,1-3H3,(H,19,20)
InChIKeyVYXVTEDONWQEEY-UHFFFAOYSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(pentylamino)benzoic acid
CID 102822403
2-bromo-4-(2,2-dimethylheptylamino)benzoic acid
CID 107282204
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid
CID 106342763
3-bromo-5-(2-sulfamoylethylamino)benzoic acid
CID 102822453
3-bromo-5-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342816
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
5-chloro-2-(2,2-dimethylheptylamino)pyridine-4-carboxylic acid
CID 114919822
2-(2,2-dimethylheptylamino)-3-methylbenzoic acid
CID 107112313
2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
CID 106149542
5-bromo-N-(2,2-dimethylheptyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796286

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2-dimethylheptylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(2,2-dimethylheptylamino)benzoic acid (CID 102823205) is 3-bromo-5-(2,2-dimethylheptylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(2,2-dimethylheptylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(2,2-dimethylheptylamino)benzoic acid is CCCCCC(C)(C)CNc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(2,2-dimethylheptylamino)benzoic acid?
The InChIKey is VYXVTEDONWQEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-4-5-6-7-16(2,3)11-18-14-9-12(15(19)20)8-13(17)10-14/h8-10,18H,4-7,11H2,1-3H3,(H,19,20).
What are the key properties of 3-bromo-5-(2,2-dimethylheptylamino)benzoic acid?
3-bromo-5-(2,2-dimethylheptylamino)benzoic acid has a molecular weight of 342.28 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2-dimethylheptylamino)benzoic acid is sourced from PubChem (CID 102823205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).