2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid

C13H18BrNO2 — CID 115128110

IUPAC2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid
SMILESCc1ccc(Br)cc1CCNC(C)(C)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-9-4-5-11(14)8-10(9)6-7-15-13(2,3)12(16)17/h4-5,8,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyBXFTZYCYUJENPZ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.75
Rot. Bonds5

About 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid

2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid (PubChem CID 115128110) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid
PubChem CID115128110
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid
SMILESCc1ccc(Br)cc1CCNC(C)(C)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-9-4-5-11(14)8-10(9)6-7-15-13(2,3)12(16)17/h4-5,8,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyBXFTZYCYUJENPZ-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
CID 115186061
2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179465
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-4-methylpentanamide
CID 115157613
3-(5-bromo-2-methylphenyl)-N-methylpropanamide
CID 175640047
2-[2-(2,5-difluorophenyl)ethylamino]-2-methylpropanoic acid
CID 115128075
5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 115163884
3-(5-bromo-2-methylphenyl)propanamide
CID 175640046
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
2-[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]-2-methylpropanoic acid
CID 115128091
N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide
CID 115176955
1-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189978
ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
CID 115142069

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid (CID 115128110) is 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid is Cc1ccc(Br)cc1CCNC(C)(C)C(=O)O.
What is the InChIKey of 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid?
The InChIKey is BXFTZYCYUJENPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-4-5-11(14)8-10(9)6-7-15-13(2,3)12(16)17/h4-5,8,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid?
2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid has a molecular weight of 300.20 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115128110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).