4-hydroxybutyl 4-amino-2-hydroxybenzoate

C11H15NO4 — CID 121220712

IUPAC4-hydroxybutyl 4-amino-2-hydroxybenzoate
SMILESNc1ccc(C(=O)OCCCCO)c(O)c1
InChIInChI=1S/C11H15NO4/c12-8-3-4-9(10(14)7-8)11(15)16-6-2-1-5-13/h3-4,7,13-14H,1-2,5-6,12H2
InChIKeyXXSCIMCNAUIZBM-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.90
Rot. Bonds5

About 4-hydroxybutyl 4-amino-2-hydroxybenzoate

4-hydroxybutyl 4-amino-2-hydroxybenzoate (PubChem CID 121220712) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-hydroxybutyl 4-amino-2-hydroxybenzoate.

Molecular Properties

Compound Name4-hydroxybutyl 4-amino-2-hydroxybenzoate
PubChem CID121220712
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-hydroxybutyl 4-amino-2-hydroxybenzoate
SMILESNc1ccc(C(=O)OCCCCO)c(O)c1
InChIInChI=1S/C11H15NO4/c12-8-3-4-9(10(14)7-8)11(15)16-6-2-1-5-13/h3-4,7,13-14H,1-2,5-6,12H2
InChIKeyXXSCIMCNAUIZBM-UHFFFAOYSA-N
XLogP0.90
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxypentyl 4-amino-2-hydroxybenzoate
CID 121013033
4-methylpentyl 4-amino-2-hydroxybenzoate
CID 61304479
5-hydroxypentyl 5-amino-2-fluorobenzoate
CID 62227358
2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride
CID 18466334
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide
CID 18417813
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
4-amino-2-(5-hydroxypentoxy)benzamide
CID 106955432
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
cyclopentylmethyl 4-amino-2-hydroxybenzoate
CID 66323288

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 4-amino-2-hydroxybenzoate?
The IUPAC name of 4-hydroxybutyl 4-amino-2-hydroxybenzoate (CID 121220712) is 4-hydroxybutyl 4-amino-2-hydroxybenzoate.
What is the SMILES notation for 4-hydroxybutyl 4-amino-2-hydroxybenzoate?
The canonical SMILES for 4-hydroxybutyl 4-amino-2-hydroxybenzoate is Nc1ccc(C(=O)OCCCCO)c(O)c1.
What is the InChIKey of 4-hydroxybutyl 4-amino-2-hydroxybenzoate?
The InChIKey is XXSCIMCNAUIZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c12-8-3-4-9(10(14)7-8)11(15)16-6-2-1-5-13/h3-4,7,13-14H,1-2,5-6,12H2.
What are the key properties of 4-hydroxybutyl 4-amino-2-hydroxybenzoate?
4-hydroxybutyl 4-amino-2-hydroxybenzoate has a molecular weight of 225.24 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 4-amino-2-hydroxybenzoate is sourced from PubChem (CID 121220712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).