4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid

C13H18BrNO2 — CID 116938329

IUPAC4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid
SMILESCc1ccc(Br)cc1C(N)C(C)(C)CC(=O)O
InChIInChI=1S/C13H18BrNO2/c1-8-4-5-9(14)6-10(8)12(15)13(2,3)7-11(16)17/h4-6,12H,7,15H2,1-3H3,(H,16,17)
InChIKeyLEWNQSXHXTWNBH-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.26
Rot. Bonds4

About 4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid

4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid (PubChem CID 116938329) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid
PubChem CID116938329
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid
SMILESCc1ccc(Br)cc1C(N)C(C)(C)CC(=O)O
InChIInChI=1S/C13H18BrNO2/c1-8-4-5-9(14)6-10(8)12(15)13(2,3)7-11(16)17/h4-6,12H,7,15H2,1-3H3,(H,16,17)
InChIKeyLEWNQSXHXTWNBH-UHFFFAOYSA-N
XLogP3.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938269
4-amino-4-(4-ethoxy-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938298
4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
CID 116940603
4-amino-3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 116938292
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid
CID 68628751
4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
CID 116953568
5-amino-5-(5-bromo-2-methylphenyl)pentan-2-one
CID 116940760
2-(5-bromo-2-methylphenyl)-2-chloroacetic acid
CID 83554540
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine
CID 96840213

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid (CID 116938329) is 4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid is Cc1ccc(Br)cc1C(N)C(C)(C)CC(=O)O.
What is the InChIKey of 4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid?
The InChIKey is LEWNQSXHXTWNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8-4-5-9(14)6-10(8)12(15)13(2,3)7-11(16)17/h4-6,12H,7,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid?
4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116938329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).