3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid

C20H25NO3 — CID 122031266

IUPAC3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid
SMILESCC(C)(C)c1ccccc1OCCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C20H25NO3/c1-20(2,3)17-9-4-5-10-18(17)24-12-11-21-14-15-7-6-8-16(13-15)19(22)23/h4-10,13,21H,11-12,14H2,1-3H3,(H,22,23)
InChIKeyUPRNYVXUQKPNOK-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.85
Rot. Bonds7

About 3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid

3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid (PubChem CID 122031266) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid
PubChem CID122031266
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid
SMILESCC(C)(C)c1ccccc1OCCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C20H25NO3/c1-20(2,3)17-9-4-5-10-18(17)24-12-11-21-14-15-7-6-8-16(13-15)19(22)23/h4-10,13,21H,11-12,14H2,1-3H3,(H,22,23)
InChIKeyUPRNYVXUQKPNOK-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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

3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
CID 122033632
3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid
CID 20992972
2-(2-tert-butylphenoxy)ethylcarbamic acid
CID 118869764
3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid
CID 122030641
3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
CID 122030496
N-benzyl-2-[2-(trifluoromethyl)phenoxy]ethanamine
CID 62571624
2-[2-(2-tert-butylphenoxy)ethylamino]ethanol
CID 39259210
2-(2-tert-butylphenoxy)-N-ethylethanamine
CID 29015338
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-amino-N-[2-(2-tert-butylphenoxy)ethyl]benzamide;hydrochloride
CID 119780497
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
CID 122032063
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid (CID 122031266) is 3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid is CC(C)(C)c1ccccc1OCCNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid?
The InChIKey is UPRNYVXUQKPNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2,3)17-9-4-5-10-18(17)24-12-11-21-14-15-7-6-8-16(13-15)19(22)23/h4-10,13,21H,11-12,14H2,1-3H3,(H,22,23).
What are the key properties of 3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid?
3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122031266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).