3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid

C15H19NO2 — CID 82320200

IUPAC3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H19NO2/c1-5-7-16(8-6-14(17)18)15-12(3)9-11(2)10-13(15)4/h1,9-10H,6-8H2,2-4H3,(H,17,18)
InChIKeyOPXQBOIGEDBSJL-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.53
Rot. Bonds5

About 3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid

3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid (PubChem CID 82320200) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
PubChem CID82320200
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H19NO2/c1-5-7-16(8-6-14(17)18)15-12(3)9-11(2)10-13(15)4/h1,9-10H,6-8H2,2-4H3,(H,17,18)
InChIKeyOPXQBOIGEDBSJL-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.53
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-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101
3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
CID 82320259
3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
CID 82320279
3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319111
3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid
CID 82316984
3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid
CID 95508816
3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319096
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid?
The IUPAC name of 3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid (CID 82320200) is 3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid.
What is the SMILES notation for 3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid?
The canonical SMILES for 3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid is C#CCN(CCC(=O)O)c1c(C)cc(C)cc1C.
What is the InChIKey of 3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid?
The InChIKey is OPXQBOIGEDBSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-7-16(8-6-14(17)18)15-12(3)9-11(2)10-13(15)4/h1,9-10H,6-8H2,2-4H3,(H,17,18).
What are the key properties of 3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid?
3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid is sourced from PubChem (CID 82320200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).