3,3-dihydroxypropyl 4-amino-2-ethylbenzoate

C12H17NO4 — CID 24782618

IUPAC3,3-dihydroxypropyl 4-amino-2-ethylbenzoate
SMILESCCc1cc(N)ccc1C(=O)OCCC(O)O
InChIInChI=1S/C12H17NO4/c1-2-8-7-9(13)3-4-10(8)12(16)17-6-5-11(14)15/h3-4,7,11,14-15H,2,5-6,13H2,1H3
InChIKeyPRMYLJCTLDBAHY-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.69
Rot. Bonds5

About 3,3-dihydroxypropyl 4-amino-2-ethylbenzoate

3,3-dihydroxypropyl 4-amino-2-ethylbenzoate (PubChem CID 24782618) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3,3-dihydroxypropyl 4-amino-2-ethylbenzoate.

Molecular Properties

Compound Name3,3-dihydroxypropyl 4-amino-2-ethylbenzoate
PubChem CID24782618
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3,3-dihydroxypropyl 4-amino-2-ethylbenzoate
SMILESCCc1cc(N)ccc1C(=O)OCCC(O)O
InChIInChI=1S/C12H17NO4/c1-2-8-7-9(13)3-4-10(8)12(16)17-6-5-11(14)15/h3-4,7,11,14-15H,2,5-6,13H2,1H3
InChIKeyPRMYLJCTLDBAHY-UHFFFAOYSA-N
XLogP0.69
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoyl 4-amino-2-ethylbenzoate
CID 175361524
butyl 4-amino-2-methylbenzoate
CID 45089758
2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium
CID 20778759
4-methylpentyl 4-amino-2-hydroxybenzoate
CID 61304479
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one
CID 70521379
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate
CID 174952573
ethenyl 4-amino-2-propylbenzoate
CID 54077984
3-hydroxypentyl 4-aminobenzoate
CID 142742949
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl 4-amino-2-ethylbenzoate?
The IUPAC name of 3,3-dihydroxypropyl 4-amino-2-ethylbenzoate (CID 24782618) is 3,3-dihydroxypropyl 4-amino-2-ethylbenzoate.
What is the SMILES notation for 3,3-dihydroxypropyl 4-amino-2-ethylbenzoate?
The canonical SMILES for 3,3-dihydroxypropyl 4-amino-2-ethylbenzoate is CCc1cc(N)ccc1C(=O)OCCC(O)O.
What is the InChIKey of 3,3-dihydroxypropyl 4-amino-2-ethylbenzoate?
The InChIKey is PRMYLJCTLDBAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-8-7-9(13)3-4-10(8)12(16)17-6-5-11(14)15/h3-4,7,11,14-15H,2,5-6,13H2,1H3.
What are the key properties of 3,3-dihydroxypropyl 4-amino-2-ethylbenzoate?
3,3-dihydroxypropyl 4-amino-2-ethylbenzoate has a molecular weight of 239.27 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypropyl 4-amino-2-ethylbenzoate is sourced from PubChem (CID 24782618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).