2-bromo-6-(7-methyloctylamino)benzoic acid

C16H24BrNO2 — CID 107818190

IUPAC2-bromo-6-(7-methyloctylamino)benzoic acid
SMILESCC(C)CCCCCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C16H24BrNO2/c1-12(2)8-5-3-4-6-11-18-14-10-7-9-13(17)15(14)16(19)20/h7,9-10,12,18H,3-6,8,11H2,1-2H3,(H,19,20)
InChIKeyONDYFGHINJWVQD-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.17
Rot. Bonds9

About 2-bromo-6-(7-methyloctylamino)benzoic acid

2-bromo-6-(7-methyloctylamino)benzoic acid (PubChem CID 107818190) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-bromo-6-(7-methyloctylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(7-methyloctylamino)benzoic acid
PubChem CID107818190
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name2-bromo-6-(7-methyloctylamino)benzoic acid
SMILESCC(C)CCCCCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C16H24BrNO2/c1-12(2)8-5-3-4-6-11-18-14-10-7-9-13(17)15(14)16(19)20/h7,9-10,12,18H,3-6,8,11H2,1-2H3,(H,19,20)
InChIKeyONDYFGHINJWVQD-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 2-bromo-6-(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

2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid
CID 114126407
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
2-bromo-6-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342787
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-(2-ethylhexylamino)benzoic acid
CID 107818214
2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 114888004

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(7-methyloctylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(7-methyloctylamino)benzoic acid (CID 107818190) is 2-bromo-6-(7-methyloctylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(7-methyloctylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(7-methyloctylamino)benzoic acid is CC(C)CCCCCCNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(7-methyloctylamino)benzoic acid?
The InChIKey is ONDYFGHINJWVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-12(2)8-5-3-4-6-11-18-14-10-7-9-13(17)15(14)16(19)20/h7,9-10,12,18H,3-6,8,11H2,1-2H3,(H,19,20).
What are the key properties of 2-bromo-6-(7-methyloctylamino)benzoic acid?
2-bromo-6-(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 2-bromo-6-(7-methyloctylamino)benzoic acid is sourced from PubChem (CID 107818190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).