4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride

C13H20ClNO3 — CID 42937492

IUPAC4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride
SMILESCCN(CC)CCOc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-3-14(4-2)9-10-17-12-7-5-11(6-8-12)13(15)16;/h5-8H,3-4,9-10H2,1-2H3,(H,15,16);1H
InChIKeySOEBUSCNBNZIRA-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.53
Rot. Bonds7

About 4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride

4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride (PubChem CID 42937492) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride
PubChem CID42937492
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride
SMILESCCN(CC)CCOc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-3-14(4-2)9-10-17-12-7-5-11(6-8-12)13(15)16;/h5-8H,3-4,9-10H2,1-2H3,(H,15,16);1H
InChIKeySOEBUSCNBNZIRA-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methoxybenzoic Acid
CID 7478
Parethoxycaine
CID 7183
Ethyl 4-ethoxybenzoate
CID 90232
4-Ethoxybenzoic acid
CID 12093
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
4-(Octyloxy)benzoic acid
CID 17231
Benzoic acid, 4-ethoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 8694
Propiophenone, 4'-ethoxy-3-morpholino-, hydrochloride
CID 2849387
4-(Hexyloxy)benzoic acid
CID 70834
4-Propoxybenzoic Acid
CID 138500
Emiglitate
CID 72004
4-(3-Methylbutoxy)benzoic acid
CID 251293

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride?
The IUPAC name of 4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride (CID 42937492) is 4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride?
The canonical SMILES for 4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride is CCN(CC)CCOc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride?
The InChIKey is SOEBUSCNBNZIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-3-14(4-2)9-10-17-12-7-5-11(6-8-12)13(15)16;/h5-8H,3-4,9-10H2,1-2H3,(H,15,16);1H.
What are the key properties of 4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride?
4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 42937492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).