2-acetyloxy-3-(1-aminopropyl)benzoic acid

C12H15NO4 — CID 68635427

IUPAC2-acetyloxy-3-(1-aminopropyl)benzoic acid
SMILESCCC(N)c1cccc(C(=O)O)c1OC(C)=O
InChIInChI=1S/C12H15NO4/c1-3-10(13)8-5-4-6-9(12(15)16)11(8)17-7(2)14/h4-6,10H,3,13H2,1-2H3,(H,15,16)
InChIKeyMPBWGFRUKCNPMW-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.72
Rot. Bonds4

About 2-acetyloxy-3-(1-aminopropyl)benzoic acid

2-acetyloxy-3-(1-aminopropyl)benzoic acid (PubChem CID 68635427) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-acetyloxy-3-(1-aminopropyl)benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-(1-aminopropyl)benzoic acid
PubChem CID68635427
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-acetyloxy-3-(1-aminopropyl)benzoic acid
SMILESCCC(N)c1cccc(C(=O)O)c1OC(C)=O
InChIInChI=1S/C12H15NO4/c1-3-10(13)8-5-4-6-9(12(15)16)11(8)17-7(2)14/h4-6,10H,3,13H2,1-2H3,(H,15,16)
InChIKeyMPBWGFRUKCNPMW-UHFFFAOYSA-N
XLogP1.72
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-2-acetyloxybenzoic acid
CID 18432402
2-acetyloxy-3-hydroperoxybenzoic acid
CID 173352180
aluminum tris(2-acetyloxy-3-carboxyphenolate)
CID 70582813
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
2-acetyloxy-3-[(2S)-2,6-diaminohexanoyl]oxybenzoic acid
CID 90789030
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
2-(1-aminopropyl)-3-fluorobenzoic acid
CID 55271295
2-acetyloxy-3-azidobenzoic acid
CID 150400967
3-ethoxy-2-(2-hydroxypropoxy)benzoic acid
CID 60884976
4-amino-2-(1-aminopropyl)benzoic acid
CID 130001366
3-(1-aminoethyl)-2-ethylbenzoic acid
CID 55295988
2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
CID 171220824

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-(1-aminopropyl)benzoic acid?
The IUPAC name of 2-acetyloxy-3-(1-aminopropyl)benzoic acid (CID 68635427) is 2-acetyloxy-3-(1-aminopropyl)benzoic acid.
What is the SMILES notation for 2-acetyloxy-3-(1-aminopropyl)benzoic acid?
The canonical SMILES for 2-acetyloxy-3-(1-aminopropyl)benzoic acid is CCC(N)c1cccc(C(=O)O)c1OC(C)=O.
What is the InChIKey of 2-acetyloxy-3-(1-aminopropyl)benzoic acid?
The InChIKey is MPBWGFRUKCNPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-10(13)8-5-4-6-9(12(15)16)11(8)17-7(2)14/h4-6,10H,3,13H2,1-2H3,(H,15,16).
What are the key properties of 2-acetyloxy-3-(1-aminopropyl)benzoic acid?
2-acetyloxy-3-(1-aminopropyl)benzoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-(1-aminopropyl)benzoic acid is sourced from PubChem (CID 68635427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).