5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid

C18H21NO4 — CID 142919249

IUPAC5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(OCc2cc(N)cc(C(=O)O)c2O)cc1
InChIInChI=1S/C18H21NO4/c1-18(2,3)12-4-6-14(7-5-12)23-10-11-8-13(19)9-15(16(11)20)17(21)22/h4-9,20H,10,19H2,1-3H3,(H,21,22)
InChIKeyJZLFLOIYWKQHNI-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.55
Rot. Bonds4

About 5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid

5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid (PubChem CID 142919249) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid
PubChem CID142919249
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(OCc2cc(N)cc(C(=O)O)c2O)cc1
InChIInChI=1S/C18H21NO4/c1-18(2,3)12-4-6-14(7-5-12)23-10-11-8-13(19)9-15(16(11)20)17(21)22/h4-9,20H,10,19H2,1-3H3,(H,21,22)
InChIKeyJZLFLOIYWKQHNI-UHFFFAOYSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid (CID 142919249) is 5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid is CC(C)(C)c1ccc(OCc2cc(N)cc(C(=O)O)c2O)cc1.
What is the InChIKey of 5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid?
The InChIKey is JZLFLOIYWKQHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)12-4-6-14(7-5-12)23-10-11-8-13(19)9-15(16(11)20)17(21)22/h4-9,20H,10,19H2,1-3H3,(H,21,22).
What are the key properties of 5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid?
5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-tert-butylphenoxy)methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 142919249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).