tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

C18H21NO5 — CID 10019589

IUPACtert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C18H21NO5/c1-18(2,3)24-17(23)14-9-12(4-6-16(14)22)19-10-11-8-13(20)5-7-15(11)21/h4-9,19-22H,10H2,1-3H3
InChIKeyJOARRVKABNAADS-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (PubChem CID 10019589) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Nametert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
PubChem CID10019589
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nametert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C18H21NO5/c1-18(2,3)24-17(23)14-9-12(4-6-16(14)22)19-10-11-8-13(20)5-7-15(11)21/h4-9,19-22H,10H2,1-3H3
InChIKeyJOARRVKABNAADS-UHFFFAOYSA-N
XLogP3.37
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

Lavendustin C
CID 3896
Lavendustin A
CID 3894
Lavendustin B
CID 3895
Crisdesalazine
CID 16042343
Methyl 4-((2,5-dihydroxybenzyl)amino)-2-hydroxybenzoate
CID 390508
2-hydroxy-5-[N-[(2,5-dihydroxyphenyl)methyl] amino]-benzoic acid 3-phenylpropyl ester
CID 9821918
5-(2,5-Dihydroxy-benzylamino)-2-hydroxy-benzoic acid methyl ester
CID 10085557
2-Hydroxy-5-((2-hydroxybenzyl)amino)benzoic acid
CID 10106602
Ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10357604
(4-Propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10476486
5-(5,5-Dimethyl-3-oxo-cyclohex-1-enylamino)-2-hydroxy-benzoic acid
CID 802540
2-Hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethyl-benzylamino)benzoic acid
CID 9951955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The IUPAC name of tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (CID 10019589) is tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.
What is the SMILES notation for tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The canonical SMILES for tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is CC(C)(C)OC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O.
What is the InChIKey of tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The InChIKey is JOARRVKABNAADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-18(2,3)24-17(23)14-9-12(4-6-16(14)22)19-10-11-8-13(20)5-7-15(11)21/h4-9,19-22H,10H2,1-3H3.
What are the key properties of tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate has a molecular weight of 331.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is sourced from PubChem (CID 10019589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).