2-(4-bromoanilino)-2-methylnonanoic acid

C16H24BrNO2 — CID 60993267

IUPAC2-(4-bromoanilino)-2-methylnonanoic acid
SMILESCCCCCCCC(C)(Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H24BrNO2/c1-3-4-5-6-7-12-16(2,15(19)20)18-14-10-8-13(17)9-11-14/h8-11,18H,3-7,12H2,1-2H3,(H,19,20)
InChIKeyUEZQHUMUEIEKDL-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.06
Rot. Bonds9

About 2-(4-bromoanilino)-2-methylnonanoic acid

2-(4-bromoanilino)-2-methylnonanoic acid (PubChem CID 60993267) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-methylnonanoic acid.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-methylnonanoic acid
PubChem CID60993267
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name2-(4-bromoanilino)-2-methylnonanoic acid
SMILESCCCCCCCC(C)(Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H24BrNO2/c1-3-4-5-6-7-12-16(2,15(19)20)18-14-10-8-13(17)9-11-14/h8-11,18H,3-7,12H2,1-2H3,(H,19,20)
InChIKeyUEZQHUMUEIEKDL-UHFFFAOYSA-N
XLogP5.06
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 ≤ 55.06
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-(4-bromoanilino)-2-methylbutanoic acid
CID 60994678
2-(4-bromoanilino)-3-hydroxy-2-methylpropanoic acid
CID 130509235
2-methyl-2-(3-methylanilino)nonanoic acid
CID 60994073
2-(4-bromoanilino)-2,5-dimethylhexanoic acid
CID 60994545
methyl 2-anilino-2-methyloctanoate
CID 54890030
2-anilino-2-methylpentanoic acid
CID 60992039
2-methyl-2-(methylamino)pentadecanoic acid
CID 90221334
2-methyl-2-(methylamino)nonanoic acid
CID 43753674
2-(4-bromoanilino)-2-methylheptanenitrile
CID 80557269
ethyl 2-anilino-2-methylheptanoate
CID 80558019
2-anilino-2-decyltridecanoic acid
CID 139977207
2-(benzylamino)-2-methylheptanoic acid
CID 80557654

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-methylnonanoic acid?
The IUPAC name of 2-(4-bromoanilino)-2-methylnonanoic acid (CID 60993267) is 2-(4-bromoanilino)-2-methylnonanoic acid.
What is the SMILES notation for 2-(4-bromoanilino)-2-methylnonanoic acid?
The canonical SMILES for 2-(4-bromoanilino)-2-methylnonanoic acid is CCCCCCCC(C)(Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-(4-bromoanilino)-2-methylnonanoic acid?
The InChIKey is UEZQHUMUEIEKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-4-5-6-7-12-16(2,15(19)20)18-14-10-8-13(17)9-11-14/h8-11,18H,3-7,12H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-bromoanilino)-2-methylnonanoic acid?
2-(4-bromoanilino)-2-methylnonanoic acid has a molecular weight of 342.28 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-methylnonanoic acid is sourced from PubChem (CID 60993267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).