4-[2-(2-ethylhexylamino)ethoxy]benzoic acid

C17H27NO3 — CID 107816740

IUPAC4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
SMILESCCCCC(CC)CNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H27NO3/c1-3-5-6-14(4-2)13-18-11-12-21-16-9-7-15(8-10-16)17(19)20/h7-10,14,18H,3-6,11-13H2,1-2H3,(H,19,20)
InChIKeyOHQACCZNZZSLEU-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.57
Rot. Bonds11

About 4-[2-(2-ethylhexylamino)ethoxy]benzoic acid

4-[2-(2-ethylhexylamino)ethoxy]benzoic acid (PubChem CID 107816740) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[2-(2-ethylhexylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
PubChem CID107816740
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
SMILESCCCCC(CC)CNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H27NO3/c1-3-5-6-14(4-2)13-18-11-12-21-16-9-7-15(8-10-16)17(19)20/h7-10,14,18H,3-6,11-13H2,1-2H3,(H,19,20)
InChIKeyOHQACCZNZZSLEU-UHFFFAOYSA-N
XLogP3.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.57
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-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine
CID 107820074
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
N-[(2S)-2-ethylhexyl]-4-octoxybenzamide
CID 125462791
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
CID 103264238
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350
6-[(2-ethylhexylamino)methyl]pyridine-3-carboxylic acid
CID 107816753
2-ethyl-N-(2-methoxyethyl)-5-phenoxypentan-1-amine
CID 62936301
ethane;4-octoxybenzoic acid
CID 144740890
N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 133239632
4-[4-(4-bromooctoxy)phenyl]benzoic acid
CID 21182331

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylhexylamino)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(2-ethylhexylamino)ethoxy]benzoic acid (CID 107816740) is 4-[2-(2-ethylhexylamino)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2-ethylhexylamino)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(2-ethylhexylamino)ethoxy]benzoic acid is CCCCC(CC)CNCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-ethylhexylamino)ethoxy]benzoic acid?
The InChIKey is OHQACCZNZZSLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-5-6-14(4-2)13-18-11-12-21-16-9-7-15(8-10-16)17(19)20/h7-10,14,18H,3-6,11-13H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-(2-ethylhexylamino)ethoxy]benzoic acid?
4-[2-(2-ethylhexylamino)ethoxy]benzoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylhexylamino)ethoxy]benzoic acid is sourced from PubChem (CID 107816740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).