4-[3-(dibutylamino)propoxy]benzoic acid

C18H29NO3 — CID 10269014

IUPAC4-[3-(dibutylamino)propoxy]benzoic acid
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H29NO3/c1-3-5-12-19(13-6-4-2)14-7-15-22-17-10-8-16(9-11-17)18(20)21/h8-11H,3-7,12-15H2,1-2H3,(H,20,21)
InChIKeySPPUXULYIUEQMC-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.06
Rot. Bonds12

About 4-[3-(dibutylamino)propoxy]benzoic acid

4-[3-(dibutylamino)propoxy]benzoic acid (PubChem CID 10269014) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 4-[3-(dibutylamino)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(dibutylamino)propoxy]benzoic acid
PubChem CID10269014
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name4-[3-(dibutylamino)propoxy]benzoic acid
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H29NO3/c1-3-5-12-19(13-6-4-2)14-7-15-22-17-10-8-16(9-11-17)18(20)21/h8-11H,3-7,12-15H2,1-2H3,(H,20,21)
InChIKeySPPUXULYIUEQMC-UHFFFAOYSA-N
XLogP4.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Gabexate
CID 3447
Dyclonine
CID 3180
Dyclonine Hydrochloride
CID 68304
4-Methoxybenzoic Acid
CID 7478
Parethoxycaine
CID 7183
Cyclomethycaine
CID 10839
Propipocaine
CID 70864
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dibutylamino)propoxy]benzoic acid?
The IUPAC name of 4-[3-(dibutylamino)propoxy]benzoic acid (CID 10269014) is 4-[3-(dibutylamino)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-(dibutylamino)propoxy]benzoic acid?
The canonical SMILES for 4-[3-(dibutylamino)propoxy]benzoic acid is CCCCN(CCCC)CCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(dibutylamino)propoxy]benzoic acid?
The InChIKey is SPPUXULYIUEQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-3-5-12-19(13-6-4-2)14-7-15-22-17-10-8-16(9-11-17)18(20)21/h8-11H,3-7,12-15H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(dibutylamino)propoxy]benzoic acid?
4-[3-(dibutylamino)propoxy]benzoic acid has a molecular weight of 307.43 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dibutylamino)propoxy]benzoic acid is sourced from PubChem (CID 10269014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).