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

C13H14BrNO2 — CID 82320279

IUPAC3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1ccc(Br)cc1C
InChIInChI=1S/C13H14BrNO2/c1-3-7-15(8-6-13(16)17)12-5-4-11(14)9-10(12)2/h1,4-5,9H,6-8H2,2H3,(H,16,17)
InChIKeyYMJDDHCPERJHRF-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.67
Rot. Bonds5

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

3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid (PubChem CID 82320279) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
PubChem CID82320279
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1ccc(Br)cc1C
InChIInChI=1S/C13H14BrNO2/c1-3-7-15(8-6-13(16)17)12-5-4-11(14)9-10(12)2/h1,4-5,9H,6-8H2,2H3,(H,16,17)
InChIKeyYMJDDHCPERJHRF-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-enylanilino)propanoic acid
CID 82317625
3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
CID 82320259
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215
3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone
CID 82967230
3-[2-bromo-N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 82318461
3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
CID 60840611
3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid
CID 120525052
3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid
CID 82320216
3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid
CID 95508816

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid?
The IUPAC name of 3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid (CID 82320279) is 3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid?
The canonical SMILES for 3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid is C#CCN(CCC(=O)O)c1ccc(Br)cc1C.
What is the InChIKey of 3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid?
The InChIKey is YMJDDHCPERJHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-3-7-15(8-6-13(16)17)12-5-4-11(14)9-10(12)2/h1,4-5,9H,6-8H2,2H3,(H,16,17).
What are the key properties of 3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid?
3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid has a molecular weight of 296.16 g/mol, XLogP of 2.67, 5 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-ynylanilino)propanoic acid is sourced from PubChem (CID 82320279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).