2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid

C16H23NO3 — CID 104546797

IUPAC2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNCCCC1CCCO1
InChIInChI=1S/C16H23NO3/c18-16(19)15-8-2-1-5-13(15)9-11-17-10-3-6-14-7-4-12-20-14/h1-2,5,8,14,17H,3-4,6-7,9-12H2,(H,18,19)
InChIKeyIQYATPXFDRHGFF-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.48
Rot. Bonds8

About 2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid

2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid (PubChem CID 104546797) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid
PubChem CID104546797
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNCCCC1CCCO1
InChIInChI=1S/C16H23NO3/c18-16(19)15-8-2-1-5-13(15)9-11-17-10-3-6-14-7-4-12-20-14/h1-2,5,8,14,17H,3-4,6-7,9-12H2,(H,18,19)
InChIKeyIQYATPXFDRHGFF-UHFFFAOYSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid 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-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid
CID 113425613
2-[2-(methylamino)ethyl]-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 104547635
N-[2-(2-methylphenyl)ethyl]-2-(oxolan-2-yl)ethanamine
CID 79763588
2-[3-[2-(oxolan-2-yl)ethylamino]propyl]aniline
CID 107274414
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid
CID 104548757
2-[2-(pentylamino)ethyl]benzoic acid
CID 104546845
oxolan-2-ylmethyl 2-[2-(methylamino)ethyl]benzoate
CID 104548522
2-[3-(oxolan-2-yl)propylamino]-1-phenylethanol
CID 65164044
2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 104833640
N'-methyl-N-[3-(oxolan-2-yl)propyl]-N'-phenylpropane-1,3-diamine
CID 65163921
N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163634
2-[[2-(oxolan-2-yl)ethylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285313

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid (CID 104546797) is 2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid is O=C(O)c1ccccc1CCNCCCC1CCCO1.
What is the InChIKey of 2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid?
The InChIKey is IQYATPXFDRHGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-16(19)15-8-2-1-5-13(15)9-11-17-10-3-6-14-7-4-12-20-14/h1-2,5,8,14,17H,3-4,6-7,9-12H2,(H,18,19).
What are the key properties of 2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid?
2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid is sourced from PubChem (CID 104546797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).