4-[3-(4-tert-butylanilino)propoxy]benzoic acid

C20H25NO3 — CID 14882817

IUPAC4-[3-(4-tert-butylanilino)propoxy]benzoic acid
SMILESCC(C)(C)c1ccc(NCCCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)16-7-9-17(10-8-16)21-13-4-14-24-18-11-5-15(6-12-18)19(22)23/h5-12,21H,4,13-14H2,1-3H3,(H,22,23)
InChIKeyUVYKJKGCNCVPIC-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.56
Rot. Bonds7

About 4-[3-(4-tert-butylanilino)propoxy]benzoic acid

4-[3-(4-tert-butylanilino)propoxy]benzoic acid (PubChem CID 14882817) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-[3-(4-tert-butylanilino)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-tert-butylanilino)propoxy]benzoic acid
PubChem CID14882817
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name4-[3-(4-tert-butylanilino)propoxy]benzoic acid
SMILESCC(C)(C)c1ccc(NCCCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)16-7-9-17(10-8-16)21-13-4-14-24-18-11-5-15(6-12-18)19(22)23/h5-12,21H,4,13-14H2,1-3H3,(H,22,23)
InChIKeyUVYKJKGCNCVPIC-UHFFFAOYSA-N
XLogP4.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
CID 54799238
4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid
CID 57156927
1-[4-[3-(4-fluorophenoxy)propylamino]phenyl]ethanone
CID 78820464
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372
4-(4-methoxybutylamino)benzoic acid
CID 62232205
4-(3-phenoxypropylamino)benzamide
CID 60678988
4-tert-butyl-N-[4-(2-hydroxyethoxy)phenyl]benzamide
CID 14698589
2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802518
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463
N-[4-(3-phenoxypropylamino)phenyl]acetamide
CID 60678376
4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid
CID 103255829
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylanilino)propoxy]benzoic acid?
The IUPAC name of 4-[3-(4-tert-butylanilino)propoxy]benzoic acid (CID 14882817) is 4-[3-(4-tert-butylanilino)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-(4-tert-butylanilino)propoxy]benzoic acid?
The canonical SMILES for 4-[3-(4-tert-butylanilino)propoxy]benzoic acid is CC(C)(C)c1ccc(NCCCOc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-(4-tert-butylanilino)propoxy]benzoic acid?
The InChIKey is UVYKJKGCNCVPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2,3)16-7-9-17(10-8-16)21-13-4-14-24-18-11-5-15(6-12-18)19(22)23/h5-12,21H,4,13-14H2,1-3H3,(H,22,23).
What are the key properties of 4-[3-(4-tert-butylanilino)propoxy]benzoic acid?
4-[3-(4-tert-butylanilino)propoxy]benzoic acid has a molecular weight of 327.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylanilino)propoxy]benzoic acid is sourced from PubChem (CID 14882817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).