1-aminoethyl 3-acetyl-2-hydroxybenzoate

C11H13NO4 — CID 68765153

IUPAC1-aminoethyl 3-acetyl-2-hydroxybenzoate
SMILESCC(=O)c1cccc(C(=O)OC(C)N)c1O
InChIInChI=1S/C11H13NO4/c1-6(13)8-4-3-5-9(10(8)14)11(15)16-7(2)12/h3-5,7,14H,12H2,1-2H3
InChIKeyDFSOBWGSYZEULH-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.06
Rot. Bonds3

About 1-aminoethyl 3-acetyl-2-hydroxybenzoate

1-aminoethyl 3-acetyl-2-hydroxybenzoate (PubChem CID 68765153) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-aminoethyl 3-acetyl-2-hydroxybenzoate.

Molecular Properties

Compound Name1-aminoethyl 3-acetyl-2-hydroxybenzoate
PubChem CID68765153
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name1-aminoethyl 3-acetyl-2-hydroxybenzoate
SMILESCC(=O)c1cccc(C(=O)OC(C)N)c1O
InChIInChI=1S/C11H13NO4/c1-6(13)8-4-3-5-9(10(8)14)11(15)16-7(2)12/h3-5,7,14H,12H2,1-2H3
InChIKeyDFSOBWGSYZEULH-UHFFFAOYSA-N
XLogP1.06
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-aminoethyl 3-acetyl-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-(3-acetyl-2-hydroxybenzoyl)oxypropan-2-yl]piperazin-1-yl]propyl 3-acetyl-2-hydroxybenzoate
CID 70523101
1-(3-aminooxy-2-hydroxyphenyl)ethanone
CID 174471693
potassium;3-acetyl-2-hydroxybenzoate;dihydrate
CID 67923270
(3-acetyl-2-hydroxyphenyl)azanium
CID 58330574
3-acetyl-2-hydroxybenzaldehyde
CID 10975813
propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate
CID 163585949
(3-acetyl-2-hydroxybenzoyl) 3-acetyl-4-[1-(diethylamino)ethyl]-2,5-dihydroxybenzoate
CID 140539545
2-hydroxy-1-N-methyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 153307876
1-(2-hydroxy-3-nitrosophenyl)ethanone
CID 152988503
(1-amino-2-phenylpropyl) 2-hydroxybenzoate
CID 175312215
(1-amino-1-oxopropan-2-yl) 2-aminobenzoate
CID 60625431
1-aminoethyl pyridine-2-carboxylate
CID 141264689

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 3-acetyl-2-hydroxybenzoate?
The IUPAC name of 1-aminoethyl 3-acetyl-2-hydroxybenzoate (CID 68765153) is 1-aminoethyl 3-acetyl-2-hydroxybenzoate.
What is the SMILES notation for 1-aminoethyl 3-acetyl-2-hydroxybenzoate?
The canonical SMILES for 1-aminoethyl 3-acetyl-2-hydroxybenzoate is CC(=O)c1cccc(C(=O)OC(C)N)c1O.
What is the InChIKey of 1-aminoethyl 3-acetyl-2-hydroxybenzoate?
The InChIKey is DFSOBWGSYZEULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-6(13)8-4-3-5-9(10(8)14)11(15)16-7(2)12/h3-5,7,14H,12H2,1-2H3.
What are the key properties of 1-aminoethyl 3-acetyl-2-hydroxybenzoate?
1-aminoethyl 3-acetyl-2-hydroxybenzoate has a molecular weight of 223.23 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 3-acetyl-2-hydroxybenzoate is sourced from PubChem (CID 68765153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).