4-bromo-2-(7-methyloctylamino)benzoic acid

C16H24BrNO2 — CID 107818202

IUPAC4-bromo-2-(7-methyloctylamino)benzoic acid
SMILESCC(C)CCCCCCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C16H24BrNO2/c1-12(2)7-5-3-4-6-10-18-15-11-13(17)8-9-14(15)16(19)20/h8-9,11-12,18H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyDXUXSHQCAZZSDL-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.17
Rot. Bonds9

About 4-bromo-2-(7-methyloctylamino)benzoic acid

4-bromo-2-(7-methyloctylamino)benzoic acid (PubChem CID 107818202) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 4-bromo-2-(7-methyloctylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(7-methyloctylamino)benzoic acid
PubChem CID107818202
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name4-bromo-2-(7-methyloctylamino)benzoic acid
SMILESCC(C)CCCCCCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C16H24BrNO2/c1-12(2)7-5-3-4-6-10-18-15-11-13(17)8-9-14(15)16(19)20/h8-9,11-12,18H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyDXUXSHQCAZZSDL-UHFFFAOYSA-N
XLogP5.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
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'}

Analyze 4-bromo-2-(7-methyloctylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-(7-methyloctylamino)benzoic acid
CID 107815537
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
CID 114907526
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
5-amino-2-(7-methyloctylamino)benzoic acid
CID 107817773
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
2-bromo-6-(7-methyloctylamino)benzoic acid
CID 107818190
4-bromo-2-(methylamino)benzoic acid
CID 13384102
2,5-dibromo-N-(7-methyloctyl)benzamide
CID 114371952

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(7-methyloctylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(7-methyloctylamino)benzoic acid (CID 107818202) is 4-bromo-2-(7-methyloctylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(7-methyloctylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(7-methyloctylamino)benzoic acid is CC(C)CCCCCCNc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(7-methyloctylamino)benzoic acid?
The InChIKey is DXUXSHQCAZZSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-12(2)7-5-3-4-6-10-18-15-11-13(17)8-9-14(15)16(19)20/h8-9,11-12,18H,3-7,10H2,1-2H3,(H,19,20).
What are the key properties of 4-bromo-2-(7-methyloctylamino)benzoic acid?
4-bromo-2-(7-methyloctylamino)benzoic acid has a molecular weight of 342.28 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(7-methyloctylamino)benzoic acid is sourced from PubChem (CID 107818202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).