ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate

C13H21NO4 — CID 168916460

IUPACethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
SMILESCC.COCC(O)COC(=O)c1ccc(N)cc1
InChIInChI=1S/C11H15NO4.C2H6/c1-15-6-10(13)7-16-11(14)8-2-4-9(12)5-3-8;1-2/h2-5,10,13H,6-7,12H2,1H3;1-2H3
InChIKeyIHNDILRJKAFGCM-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.46
Rot. Bonds5

About ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate

ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate (PubChem CID 168916460) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate.

Molecular Properties

Compound Nameethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
PubChem CID168916460
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
SMILESCC.COCC(O)COC(=O)c1ccc(N)cc1
InChIInChI=1S/C11H15NO4.C2H6/c1-15-6-10(13)7-16-11(14)8-2-4-9(12)5-3-8;1-2/h2-5,10,13H,6-7,12H2,1H3;1-2H3
InChIKeyIHNDILRJKAFGCM-UHFFFAOYSA-N
XLogP1.46
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908
(2-hydroxy-3-methoxypropyl) 4-azidobenzoate
CID 168800402
2-methylpropyl 4-aminobenzoate
CID 23616374
methoxymethyl 4-aminobenzoate
CID 65364414
3-hydroxypentyl 4-aminobenzoate
CID 142742949
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
ethyl 4-aminobenzoate
CID 2337
2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline
CID 91007608
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
2,2-bis(diethylamino)ethyl 4-aminobenzoate
CID 175218250
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709

Frequently Asked Questions

What is the IUPAC name of ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate?
The IUPAC name of ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate (CID 168916460) is ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate.
What is the SMILES notation for ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate?
The canonical SMILES for ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate is CC.COCC(O)COC(=O)c1ccc(N)cc1.
What is the InChIKey of ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate?
The InChIKey is IHNDILRJKAFGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4.C2H6/c1-15-6-10(13)7-16-11(14)8-2-4-9(12)5-3-8;1-2/h2-5,10,13H,6-7,12H2,1H3;1-2H3.
What are the key properties of ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate?
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate has a molecular weight of 255.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate is sourced from PubChem (CID 168916460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).