4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid

C17H19NO3 — CID 66812492

IUPAC4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
SMILESCN(C)c1ccc(CCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO3/c1-18(2)15-7-3-13(4-8-15)11-12-21-16-9-5-14(6-10-16)17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyXKSUNZGUATZYPG-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.07
Rot. Bonds6

About 4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid

4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid (PubChem CID 66812492) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
PubChem CID66812492
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
SMILESCN(C)c1ccc(CCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO3/c1-18(2)15-7-3-13(4-8-15)11-12-21-16-9-5-14(6-10-16)17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyXKSUNZGUATZYPG-UHFFFAOYSA-N
XLogP3.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
N,N-dimethyl-4-(3-phenoxypropyl)aniline
CID 91358469
4-(dimethylamino)benzoic acid;ethoxyethane
CID 69006892
4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119179858
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
CID 154595634
CID 154595634
4-[3-[methyl(propyl)amino]propoxy]benzoic acid
CID 63069119
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid (CID 66812492) is 4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid is CN(C)c1ccc(CCOc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid?
The InChIKey is XKSUNZGUATZYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18(2)15-7-3-13(4-8-15)11-12-21-16-9-5-14(6-10-16)17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid?
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid is sourced from PubChem (CID 66812492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).