3-hydroxypentyl 4-aminobenzoate

C12H17NO3 — CID 142742949

IUPAC3-hydroxypentyl 4-aminobenzoate
SMILESCCC(O)CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H17NO3/c1-2-11(14)7-8-16-12(15)9-3-5-10(13)6-4-9/h3-6,11,14H,2,7-8,13H2,1H3
InChIKeyZZQLTEQEQMHPJG-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.59
Rot. Bonds5

About 3-hydroxypentyl 4-aminobenzoate

3-hydroxypentyl 4-aminobenzoate (PubChem CID 142742949) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-hydroxypentyl 4-aminobenzoate.

Molecular Properties

Compound Name3-hydroxypentyl 4-aminobenzoate
PubChem CID142742949
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-hydroxypentyl 4-aminobenzoate
SMILESCCC(O)CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C12H17NO3/c1-2-11(14)7-8-16-12(15)9-3-5-10(13)6-4-9/h3-6,11,14H,2,7-8,13H2,1H3
InChIKeyZZQLTEQEQMHPJG-UHFFFAOYSA-N
XLogP1.59
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobenzoyl)oxybutyl 4-aminobenzoate
CID 13188750
2-(4-aminobenzoyl)oxyethyl-triethylazanium
CID 24837881
3-hydroxypentyl 2-aminobenzoate
CID 141469821
ethyl 4-aminobenzoate
CID 2337
azane;butyl 4-aminobenzoate
CID 175088613
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
tetradecyl 4-aminobenzoate
CID 66970570
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709
2-(ethylamino)ethyl 4-aminobenzoate
CID 45089797
butane;ethyl 4-aminobenzoate
CID 67389405
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypentyl 4-aminobenzoate?
The IUPAC name of 3-hydroxypentyl 4-aminobenzoate (CID 142742949) is 3-hydroxypentyl 4-aminobenzoate.
What is the SMILES notation for 3-hydroxypentyl 4-aminobenzoate?
The canonical SMILES for 3-hydroxypentyl 4-aminobenzoate is CCC(O)CCOC(=O)c1ccc(N)cc1.
What is the InChIKey of 3-hydroxypentyl 4-aminobenzoate?
The InChIKey is ZZQLTEQEQMHPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-11(14)7-8-16-12(15)9-3-5-10(13)6-4-9/h3-6,11,14H,2,7-8,13H2,1H3.
What are the key properties of 3-hydroxypentyl 4-aminobenzoate?
3-hydroxypentyl 4-aminobenzoate has a molecular weight of 223.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypentyl 4-aminobenzoate is sourced from PubChem (CID 142742949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).