4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid

C16H22BrNO3 — CID 107812441

IUPAC4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
SMILESCC(CC(=O)Nc1cc(C(=O)O)ccc1Br)CC(C)(C)C
InChIInChI=1S/C16H22BrNO3/c1-10(9-16(2,3)4)7-14(19)18-13-8-11(15(20)21)5-6-12(13)17/h5-6,8,10H,7,9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyBNSFAEOSLCGGGR-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.55
Rot. Bonds5

About 4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid

4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid (PubChem CID 107812441) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
PubChem CID107812441
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
SMILESCC(CC(=O)Nc1cc(C(=O)O)ccc1Br)CC(C)(C)C
InChIInChI=1S/C16H22BrNO3/c1-10(9-16(2,3)4)7-14(19)18-13-8-11(15(20)21)5-6-12(13)17/h5-6,8,10H,7,9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyBNSFAEOSLCGGGR-UHFFFAOYSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid
CID 107813538
N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide
CID 43321101
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 107264758
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 107813544
5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 81264315
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid (CID 107812441) is 4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid is CC(CC(=O)Nc1cc(C(=O)O)ccc1Br)CC(C)(C)C.
What is the InChIKey of 4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid?
The InChIKey is BNSFAEOSLCGGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-10(9-16(2,3)4)7-14(19)18-13-8-11(15(20)21)5-6-12(13)17/h5-6,8,10H,7,9H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid?
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid has a molecular weight of 356.26 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid is sourced from PubChem (CID 107812441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).