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

C14H17NO2 — CID 82320215

IUPAC3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1c(C)cccc1C
InChIInChI=1S/C14H17NO2/c1-4-9-15(10-8-13(16)17)14-11(2)6-5-7-12(14)3/h1,5-7H,8-10H2,2-3H3,(H,16,17)
InChIKeyDNNIXBXSZOEFRH-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.22
Rot. Bonds5

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

3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid (PubChem CID 82320215) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
PubChem CID82320215
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
SMILESC#CCN(CCC(=O)O)c1c(C)cccc1C
InChIInChI=1S/C14H17NO2/c1-4-9-15(10-8-13(16)17)14-11(2)6-5-7-12(14)3/h1,5-7H,8-10H2,2-3H3,(H,16,17)
InChIKeyDNNIXBXSZOEFRH-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.22
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-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
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-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid
CID 82320230
3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid
CID 82317295
3-[N-[3-(dimethylamino)propyl]-2-ethyl-6-methylanilino]propanoic acid
CID 82319983
3-(N-ethyl-2,3-dimethylanilino)propanoic acid
CID 82318760
3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid
CID 95508816
N-(2,6-dimethylphenyl)-N-prop-2-ynylbut-2-ynamide
CID 20510050

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid?
The IUPAC name of 3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid (CID 82320215) is 3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid.
What is the SMILES notation for 3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid?
The canonical SMILES for 3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid is C#CCN(CCC(=O)O)c1c(C)cccc1C.
What is the InChIKey of 3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid?
The InChIKey is DNNIXBXSZOEFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-9-15(10-8-13(16)17)14-11(2)6-5-7-12(14)3/h1,5-7H,8-10H2,2-3H3,(H,16,17).
What are the key properties of 3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid?
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid has a molecular weight of 231.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid is sourced from PubChem (CID 82320215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).