2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid

C22H29NO3 — CID 150857297

IUPAC2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid
SMILESCCCCN(CCCC)c1ccc(Cc2ccccc2C(=O)O)c(O)c1
InChIInChI=1S/C22H29NO3/c1-3-5-13-23(14-6-4-2)19-12-11-18(21(24)16-19)15-17-9-7-8-10-20(17)22(25)26/h7-12,16,24H,3-6,13-15H2,1-2H3,(H,25,26)
InChIKeyKRGUYIBYZYEKLW-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.09
Rot. Bonds10

About 2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid

2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid (PubChem CID 150857297) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid
PubChem CID150857297
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid
SMILESCCCCN(CCCC)c1ccc(Cc2ccccc2C(=O)O)c(O)c1
InChIInChI=1S/C22H29NO3/c1-3-5-13-23(14-6-4-2)19-12-11-18(21(24)16-19)15-17-9-7-8-10-20(17)22(25)26/h7-12,16,24H,3-6,13-15H2,1-2H3,(H,25,26)
InChIKeyKRGUYIBYZYEKLW-UHFFFAOYSA-N
XLogP5.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
6-(dibutylamino)naphthalene-1-carboxylic acid
CID 69135598
2-[(4-bromo-2-hydroxyphenyl)methyl]benzoic acid
CID 67045068
2-(2-aminoethyl)-5-(dibutylamino)phenol
CID 170868882
4-(dioctylamino)phthalic acid
CID 20818058
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
fluorobenzene;2-pentylbenzoic acid
CID 174772828
azane;2-butylbenzoic acid
CID 174819524
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
docosane;2-hydroxybenzoic acid
CID 161423500
3-(dihexylamino)benzoic acid
CID 139785875
2-[2-(dibutylamino)benzoyl]benzoic acid
CID 23182045

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid?
The IUPAC name of 2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid (CID 150857297) is 2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid is CCCCN(CCCC)c1ccc(Cc2ccccc2C(=O)O)c(O)c1.
What is the InChIKey of 2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid?
The InChIKey is KRGUYIBYZYEKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-3-5-13-23(14-6-4-2)19-12-11-18(21(24)16-19)15-17-9-7-8-10-20(17)22(25)26/h7-12,16,24H,3-6,13-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid?
2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid has a molecular weight of 355.48 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid is sourced from PubChem (CID 150857297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).