3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid

C13H16BrNO2 — CID 82317625

IUPAC3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO2/c1-3-7-15(8-6-13(16)17)12-5-4-11(14)9-10(12)2/h3-5,9H,1,6-8H2,2H3,(H,16,17)
InChIKeyRUUCUKNAGKZQJC-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.22
Rot. Bonds6

About 3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid

3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid (PubChem CID 82317625) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
PubChem CID82317625
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO2/c1-3-7-15(8-6-13(16)17)12-5-4-11(14)9-10(12)2/h3-5,9H,1,6-8H2,2H3,(H,16,17)
InChIKeyRUUCUKNAGKZQJC-UHFFFAOYSA-N
XLogP3.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376
3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
CID 82320279
3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
CID 82317570
3-(N-acetyl-4-bromo-2-methylanilino)-N-prop-2-enylpropanamide
CID 113132727
3-(2-fluoro-N-prop-2-enylanilino)propanoic acid
CID 82317541
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527
3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317597
3-[acetyl(prop-2-enyl)amino]-N-(4-bromo-2-methylphenyl)propanamide
CID 113115678
3-(4-acetyl-N-prop-2-enylanilino)propanoic acid
CID 82317530
3-(2-nitro-N-prop-2-enylanilino)propanoic acid
CID 121010017
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
CID 60840611

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid?
The IUPAC name of 3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid (CID 82317625) is 3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid?
The canonical SMILES for 3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid is C=CCN(CCC(=O)O)c1ccc(Br)cc1C.
What is the InChIKey of 3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid?
The InChIKey is RUUCUKNAGKZQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-7-15(8-6-13(16)17)12-5-4-11(14)9-10(12)2/h3-5,9H,1,6-8H2,2H3,(H,16,17).
What are the key properties of 3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid?
3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methyl-N-prop-2-enylanilino)propanoic acid is sourced from PubChem (CID 82317625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).