2-bromo-4-(2,2-dimethylheptylamino)benzoic acid

C16H24BrNO2 — CID 107282204

IUPAC2-bromo-4-(2,2-dimethylheptylamino)benzoic acid
SMILESCCCCCC(C)(C)CNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C16H24BrNO2/c1-4-5-6-9-16(2,3)11-18-12-7-8-13(15(19)20)14(17)10-12/h7-8,10,18H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyITHKPDJMRGQJEB-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.17
Rot. Bonds8

About 2-bromo-4-(2,2-dimethylheptylamino)benzoic acid

2-bromo-4-(2,2-dimethylheptylamino)benzoic acid (PubChem CID 107282204) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-bromo-4-(2,2-dimethylheptylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2,2-dimethylheptylamino)benzoic acid
PubChem CID107282204
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name2-bromo-4-(2,2-dimethylheptylamino)benzoic acid
SMILESCCCCCC(C)(C)CNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C16H24BrNO2/c1-4-5-6-9-16(2,3)11-18-12-7-8-13(15(19)20)14(17)10-12/h7-8,10,18H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyITHKPDJMRGQJEB-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

2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
CID 106149542
2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
3-bromo-5-(2,2-dimethylheptylamino)benzoic acid
CID 102823205
2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 107281842
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106178629
2-(2,2-dimethylheptylamino)-3-methylbenzoic acid
CID 107112313
2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114150322
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
2-bromo-4-pentylbenzoic acid
CID 15327817
4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide
CID 115369323
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
5-chloro-2-(2,2-dimethylheptylamino)pyridine-4-carboxylic acid
CID 114919822

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,2-dimethylheptylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(2,2-dimethylheptylamino)benzoic acid (CID 107282204) is 2-bromo-4-(2,2-dimethylheptylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2,2-dimethylheptylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(2,2-dimethylheptylamino)benzoic acid is CCCCCC(C)(C)CNc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2,2-dimethylheptylamino)benzoic acid?
The InChIKey is ITHKPDJMRGQJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-4-5-6-9-16(2,3)11-18-12-7-8-13(15(19)20)14(17)10-12/h7-8,10,18H,4-6,9,11H2,1-3H3,(H,19,20).
What are the key properties of 2-bromo-4-(2,2-dimethylheptylamino)benzoic acid?
2-bromo-4-(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 2-bromo-4-(2,2-dimethylheptylamino)benzoic acid is sourced from PubChem (CID 107282204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).