3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid

C13H16BrNO2 — CID 60872837

IUPAC3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
SMILESC=C(Br)CN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H16BrNO2/c1-10-3-5-12(6-4-10)15(9-11(2)14)8-7-13(16)17/h3-6H,2,7-9H2,1H3,(H,16,17)
InChIKeyHMUZQLXWEKHBHR-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.18
Rot. Bonds6

About 3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid

3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid (PubChem CID 60872837) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
PubChem CID60872837
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
SMILESC=C(Br)CN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H16BrNO2/c1-10-3-5-12(6-4-10)15(9-11(2)14)8-7-13(16)17/h3-6H,2,7-9H2,1H3,(H,16,17)
InChIKeyHMUZQLXWEKHBHR-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid
CID 60873032
N,N-bis(2-bromoprop-2-enyl)-4-methylaniline
CID 11313957
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid
CID 60839400
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
CID 54879046
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
CID 82317034

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid (CID 60872837) is 3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid is C=C(Br)CN(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid?
The InChIKey is HMUZQLXWEKHBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-10-3-5-12(6-4-10)15(9-11(2)14)8-7-13(16)17/h3-6H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid?
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid has a molecular weight of 298.18 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid is sourced from PubChem (CID 60872837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).