3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid

C13H18BrNO2 — CID 140629610

IUPAC3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(C)C(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-9(2)15(3)12(8-13(16)17)10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17)
InChIKeyAVTMVKFAXVLQPE-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.31
Rot. Bonds5

About 3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid

3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid (PubChem CID 140629610) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
PubChem CID140629610
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(C)C(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2/c1-9(2)15(3)12(8-13(16)17)10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17)
InChIKeyAVTMVKFAXVLQPE-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic 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-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid
CID 63068759
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
3-(4-bromophenyl)-3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 175256757
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
3-(4-bromo-N-methylanilino)butanoic acid
CID 82123920
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid
CID 65062958
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
3-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropanoic acid
CID 63068841
N-[1-(4-bromophenyl)propyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 47123202
3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane
CID 90862250
3-(dimethylamino)-3-pyridin-4-ylpropanoic acid
CID 82125760

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid (CID 140629610) is 3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid is CC(C)N(C)C(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid?
The InChIKey is AVTMVKFAXVLQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(2)15(3)12(8-13(16)17)10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid?
3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 140629610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).