4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid

C15H21NO3 — CID 23190372

IUPAC4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid
SMILESC=C(C)COC(C)c1cc(N(C)C)ccc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-10(2)9-19-11(3)14-8-12(16(4)5)6-7-13(14)15(17)18/h6-8,11H,1,9H2,2-5H3,(H,17,18)
InChIKeyWXPHRACSJKVOGS-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.10
Rot. Bonds6

About 4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid

4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid (PubChem CID 23190372) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid
PubChem CID23190372
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid
SMILESC=C(C)COC(C)c1cc(N(C)C)ccc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-10(2)9-19-11(3)14-8-12(16(4)5)6-7-13(14)15(17)18/h6-8,11H,1,9H2,2-5H3,(H,17,18)
InChIKeyWXPHRACSJKVOGS-UHFFFAOYSA-N
XLogP3.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid?
The IUPAC name of 4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid (CID 23190372) is 4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid?
The canonical SMILES for 4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid is C=C(C)COC(C)c1cc(N(C)C)ccc1C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid?
The InChIKey is WXPHRACSJKVOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)9-19-11(3)14-8-12(16(4)5)6-7-13(14)15(17)18/h6-8,11H,1,9H2,2-5H3,(H,17,18).
What are the key properties of 4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid?
4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-[1-(2-methylprop-2-enoxy)ethyl]benzoic acid is sourced from PubChem (CID 23190372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).