2-(4-bromoanilino)-2,5-dimethylhexanoic acid

C14H20BrNO2 — CID 60994545

IUPAC2-(4-bromoanilino)-2,5-dimethylhexanoic acid
SMILESCC(C)CCC(C)(Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H20BrNO2/c1-10(2)8-9-14(3,13(17)18)16-12-6-4-11(15)5-7-12/h4-7,10,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyYNUJPQGDJPHGRZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.14
Rot. Bonds6

About 2-(4-bromoanilino)-2,5-dimethylhexanoic acid

2-(4-bromoanilino)-2,5-dimethylhexanoic acid (PubChem CID 60994545) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-(4-bromoanilino)-2,5-dimethylhexanoic acid
PubChem CID60994545
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-(4-bromoanilino)-2,5-dimethylhexanoic acid
SMILESCC(C)CCC(C)(Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H20BrNO2/c1-10(2)8-9-14(3,13(17)18)16-12-6-4-11(15)5-7-12/h4-7,10,16H,8-9H2,1-3H3,(H,17,18)
InChIKeyYNUJPQGDJPHGRZ-UHFFFAOYSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methoxyanilino)-2,5-dimethylhexanoic acid
CID 60992410
2-(4-bromoanilino)-3-hydroxy-2-methylpropanoic acid
CID 130509235
2-(4-bromoanilino)-2-methylbutanoic acid
CID 60994678
2-(4-bromoanilino)-2-methylnonanoic acid
CID 60993267
2,5-dimethyl-2-(2-methylanilino)hexanoic acid
CID 60991232
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
2-anilino-2-methylpentanoic acid
CID 60992039
(Z)-3-(4-bromoanilino)-6-methylhept-2-enoic acid
CID 118279651
5-(4-bromoanilino)hexanoic acid
CID 155388105
4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
CID 64710227
2-[(4-bromophenyl)methylamino]-2-methylpentanoic acid
CID 43619765

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2,5-dimethylhexanoic acid?
The IUPAC name of 2-(4-bromoanilino)-2,5-dimethylhexanoic acid (CID 60994545) is 2-(4-bromoanilino)-2,5-dimethylhexanoic acid.
What is the SMILES notation for 2-(4-bromoanilino)-2,5-dimethylhexanoic acid?
The canonical SMILES for 2-(4-bromoanilino)-2,5-dimethylhexanoic acid is CC(C)CCC(C)(Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-(4-bromoanilino)-2,5-dimethylhexanoic acid?
The InChIKey is YNUJPQGDJPHGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(2)8-9-14(3,13(17)18)16-12-6-4-11(15)5-7-12/h4-7,10,16H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-bromoanilino)-2,5-dimethylhexanoic acid?
2-(4-bromoanilino)-2,5-dimethylhexanoic acid has a molecular weight of 314.22 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2,5-dimethylhexanoic acid is sourced from PubChem (CID 60994545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).