[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate

C13H19NO6 — CID 101131908

IUPAC[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(O)COCC(O)CO)cc1
InChIInChI=1S/C13H19NO6/c14-10-3-1-9(2-4-10)13(18)20-8-12(17)7-19-6-11(16)5-15/h1-4,11-12,15-17H,5-8,14H2
InChIKeyHLAAWSRNEGNZAG-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.84
Rot. Bonds8

About [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate

[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate (PubChem CID 101131908) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate.

Molecular Properties

Compound Name[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
PubChem CID101131908
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(O)COCC(O)CO)cc1
InChIInChI=1S/C13H19NO6/c14-10-3-1-9(2-4-10)13(18)20-8-12(17)7-19-6-11(16)5-15/h1-4,11-12,15-17H,5-8,14H2
InChIKeyHLAAWSRNEGNZAG-UHFFFAOYSA-N
XLogP-0.84
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
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2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline
CID 91007608
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
2-methylpropyl 4-aminobenzoate
CID 23616374
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
[4-(2,3-dihydroxypropoxycarbonyl)phenyl]methylsulfanylmethanedithioic acid
CID 175202185
2,3-dihydroxypropyl 4-phenylmethoxybenzoate
CID 71423626
2,3-dihydroxypropyl 5-amino-2-bromobenzoate
CID 82850096
2,3-dihydroxypropyl 5-amino-2-fluorobenzoate
CID 82850980
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate
CID 175427667

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate?
The IUPAC name of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate (CID 101131908) is [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate.
What is the SMILES notation for [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate?
The canonical SMILES for [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate is Nc1ccc(C(=O)OCC(O)COCC(O)CO)cc1.
What is the InChIKey of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate?
The InChIKey is HLAAWSRNEGNZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c14-10-3-1-9(2-4-10)13(18)20-8-12(17)7-19-6-11(16)5-15/h1-4,11-12,15-17H,5-8,14H2.
What are the key properties of [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate?
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate has a molecular weight of 285.30 g/mol, XLogP of -0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate is sourced from PubChem (CID 101131908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).