2-hydroxypropyl 3-amino-5-ethoxybenzoate

C12H17NO4 — CID 81092070

IUPAC2-hydroxypropyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCC(C)O)c1
InChIInChI=1S/C12H17NO4/c1-3-16-11-5-9(4-10(13)6-11)12(15)17-7-8(2)14/h4-6,8,14H,3,7,13H2,1-2H3
InChIKeyLKPCMLCQXUNELL-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.21
Rot. Bonds5

About 2-hydroxypropyl 3-amino-5-ethoxybenzoate

2-hydroxypropyl 3-amino-5-ethoxybenzoate (PubChem CID 81092070) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-hydroxypropyl 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Name2-hydroxypropyl 3-amino-5-ethoxybenzoate
PubChem CID81092070
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-hydroxypropyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCC(C)O)c1
InChIInChI=1S/C12H17NO4/c1-3-16-11-5-9(4-10(13)6-11)12(15)17-7-8(2)14/h4-6,8,14H,3,7,13H2,1-2H3
InChIKeyLKPCMLCQXUNELL-UHFFFAOYSA-N
XLogP1.21
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.21
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

ethyl 3-amino-5-ethoxybenzoate
CID 58424919
3-methylbutyl 3-amino-5-ethoxybenzoate
CID 81091232
methyl 3-amino-5-ethoxybenzoate
CID 45089063
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503
2-(3-amino-5-ethoxybenzoyl)oxyacetic acid
CID 81091355
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-ethoxybenzoate
CID 81093375
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527
tert-butyl 3-amino-5-ethoxybenzoate
CID 81091966
3-amino-5-ethoxy-N-(3-hydroxybutyl)benzamide
CID 81091443
2-cyclopropylethyl 3-amino-5-ethoxybenzoate
CID 81092437
3-(dimethylamino)propyl 3-amino-5-ethoxybenzoate
CID 114526455
2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate
CID 81091591

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 3-amino-5-ethoxybenzoate?
The IUPAC name of 2-hydroxypropyl 3-amino-5-ethoxybenzoate (CID 81092070) is 2-hydroxypropyl 3-amino-5-ethoxybenzoate.
What is the SMILES notation for 2-hydroxypropyl 3-amino-5-ethoxybenzoate?
The canonical SMILES for 2-hydroxypropyl 3-amino-5-ethoxybenzoate is CCOc1cc(N)cc(C(=O)OCC(C)O)c1.
What is the InChIKey of 2-hydroxypropyl 3-amino-5-ethoxybenzoate?
The InChIKey is LKPCMLCQXUNELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-16-11-5-9(4-10(13)6-11)12(15)17-7-8(2)14/h4-6,8,14H,3,7,13H2,1-2H3.
What are the key properties of 2-hydroxypropyl 3-amino-5-ethoxybenzoate?
2-hydroxypropyl 3-amino-5-ethoxybenzoate has a molecular weight of 239.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 3-amino-5-ethoxybenzoate is sourced from PubChem (CID 81092070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).