4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid

C13H19NO3 — CID 28933005

IUPAC4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCCN(C)C
InChIInChI=1S/C13H19NO3/c1-9-7-11(13(15)16)8-10(2)12(9)17-6-5-14(3)4/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyLMGSKJZZMIWXFN-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.94
Rot. Bonds5

About 4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid

4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid (PubChem CID 28933005) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid
PubChem CID28933005
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCCN(C)C
InChIInChI=1S/C13H19NO3/c1-9-7-11(13(15)16)8-10(2)12(9)17-6-5-14(3)4/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyLMGSKJZZMIWXFN-UHFFFAOYSA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Parethoxycaine
CID 7183
Anofinic acid
CID 5319235
4-Ethoxybenzoic acid
CID 12093
4-(Octyloxy)benzoic acid
CID 17231
Benzoic acid, 4-ethoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 8694
4-(Hexyloxy)benzoic acid
CID 70834
4-Propoxybenzoic Acid
CID 138500
4-(3-Methylbutoxy)benzoic acid
CID 251293
4-Butoxybenzoic acid
CID 72971
p-Heptoxybenzoic acid
CID 85154
Benzoic acid, 4-(pentyloxy)-
CID 85153
4-(Dodecyloxy)benzoic acid
CID 75330

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid (CID 28933005) is 4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OCCN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid?
The InChIKey is LMGSKJZZMIWXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-7-11(13(15)16)8-10(2)12(9)17-6-5-14(3)4/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid?
4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 28933005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).