3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid

C14H20BrNO2 — CID 115218391

IUPAC3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid
SMILESCc1ccc(Br)cc1C(C)(C)CNCCC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-10-4-5-11(15)8-12(10)14(2,3)9-16-7-6-13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyXTQRUWVKZTZKGR-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.10
Rot. Bonds6

About 3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid

3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid (PubChem CID 115218391) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid
PubChem CID115218391
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid
SMILESCc1ccc(Br)cc1C(C)(C)CNCCC(=O)O
InChIInChI=1S/C14H20BrNO2/c1-10-4-5-11(15)8-12(10)14(2,3)9-16-7-6-13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyXTQRUWVKZTZKGR-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]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-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid
CID 115218396
2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263701
N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176137
2-amino-N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-methylpropanamide
CID 115152831
N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-cyano-2-methylpropanamide
CID 115175276
3-amino-N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]cyclobutane-1-carboxamide
CID 115161764
1-(aminomethyl)-N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]cyclopropane-1-carboxamide
CID 115182837
2-(5-bromo-2-methylphenyl)-2-methyl-N-(2-pyrrolidin-2-ylethyl)propan-1-amine
CID 115210512
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one
CID 115235320
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197606

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid (CID 115218391) is 3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid is Cc1ccc(Br)cc1C(C)(C)CNCCC(=O)O.
What is the InChIKey of 3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid?
The InChIKey is XTQRUWVKZTZKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-4-5-11(15)8-12(10)14(2,3)9-16-7-6-13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid?
3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid is sourced from PubChem (CID 115218391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).