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

C13H15NO2 — CID 60840079

IUPAC3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO2/c1-3-9-14(10-8-13(15)16)12-6-4-11(2)5-7-12/h1,4-7H,8-10H2,2H3,(H,15,16)
InChIKeyIUBOGUUUBZYUCJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.91
Rot. Bonds5

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

3-(4-methyl-N-prop-2-ynylanilino)propanoic acid (PubChem CID 60840079) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(4-methyl-N-prop-2-ynylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
PubChem CID60840079
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO2/c1-3-9-14(10-8-13(15)16)12-6-4-11(2)5-7-12/h1,4-7H,8-10H2,2H3,(H,15,16)
InChIKeyIUBOGUUUBZYUCJ-UHFFFAOYSA-N
XLogP1.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid
CID 82320230
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-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid
CID 95508816
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid
CID 65253688
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-N-prop-2-ynylanilino)propanoic acid?
The IUPAC name of 3-(4-methyl-N-prop-2-ynylanilino)propanoic acid (CID 60840079) is 3-(4-methyl-N-prop-2-ynylanilino)propanoic acid.
What is the SMILES notation for 3-(4-methyl-N-prop-2-ynylanilino)propanoic acid?
The canonical SMILES for 3-(4-methyl-N-prop-2-ynylanilino)propanoic acid is C#CCN(CCC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-(4-methyl-N-prop-2-ynylanilino)propanoic acid?
The InChIKey is IUBOGUUUBZYUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-9-14(10-8-13(15)16)12-6-4-11(2)5-7-12/h1,4-7H,8-10H2,2H3,(H,15,16).
What are the key properties of 3-(4-methyl-N-prop-2-ynylanilino)propanoic acid?
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid has a molecular weight of 217.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-N-prop-2-ynylanilino)propanoic acid is sourced from PubChem (CID 60840079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).