3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid

C12H16BrNO2 — CID 116908037

IUPAC3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc(Br)cc1)N(C)C
InChIInChI=1S/C12H16BrNO2/c1-8(12(15)16)11(14(2)3)9-4-6-10(13)7-5-9/h4-8,11H,1-3H3,(H,15,16)
InChIKeyXJKASNAYLBYIIC-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.77
Rot. Bonds4

About 3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid

3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid (PubChem CID 116908037) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid
PubChem CID116908037
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc(Br)cc1)N(C)C
InChIInChI=1S/C12H16BrNO2/c1-8(12(15)16)11(14(2)3)9-4-6-10(13)7-5-9/h4-8,11H,1-3H3,(H,15,16)
InChIKeyXJKASNAYLBYIIC-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid
CID 116908085
3-(dimethylamino)-2-methyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116908070
3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 116908045
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
CID 118928762
2-(4-bromophenyl)-2-[methoxy(methyl)amino]acetic acid
CID 11219545
(E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid
CID 116910714
1-(dimethylamino)-2-methyl-1-phenylpentan-3-one;hydrochloride
CID 172694063
1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116912054
2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-ethyl-N-methylacetamide
CID 81360039
3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
CID 140629610

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid (CID 116908037) is 3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid is CC(C(=O)O)C(c1ccc(Br)cc1)N(C)C.
What is the InChIKey of 3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid?
The InChIKey is XJKASNAYLBYIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(12(15)16)11(14(2)3)9-4-6-10(13)7-5-9/h4-8,11H,1-3H3,(H,15,16).
What are the key properties of 3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid?
3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid is sourced from PubChem (CID 116908037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).