4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid

C13H18BrNO2 — CID 115220259

IUPAC4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid
SMILESCN(CC(C)(C)CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-13(2,8-12(16)17)9-15(3)11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyORBBZYWUKNCJII-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.39
Rot. Bonds5

About 4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid

4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid (PubChem CID 115220259) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid
PubChem CID115220259
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid
SMILESCN(CC(C)(C)CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-13(2,8-12(16)17)9-15(3)11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyORBBZYWUKNCJII-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-bromo-2-methoxy-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220273
4-(4-bromophenoxy)-3,3-dimethylbutanoic acid
CID 19031343
3,3-dimethyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
CID 115220280
4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
CID 82488625
3-(4-bromophenoxy)-3-hydroxybutanoic acid
CID 22751463
4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164853
5-[(4-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934888
4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid
CID 115220417
5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81353966
3-[(4-bromo-N-methylanilino)methyl]benzoic acid
CID 115221790
3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
CID 117042384
3-(4-tert-butyl-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135181

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid (CID 115220259) is 4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid is CN(CC(C)(C)CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid?
The InChIKey is ORBBZYWUKNCJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,8-12(16)17)9-15(3)11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid?
4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 115220259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).