2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid

C15H21NO3 — CID 113425613

IUPAC2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNCC1CCCCO1
InChIInChI=1S/C15H21NO3/c17-15(18)14-7-2-1-5-12(14)8-9-16-11-13-6-3-4-10-19-13/h1-2,5,7,13,16H,3-4,6,8-11H2,(H,17,18)
InChIKeyRCDMJTCXOSRROP-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.09
Rot. Bonds6

About 2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid

2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid (PubChem CID 113425613) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid
PubChem CID113425613
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNCC1CCCCO1
InChIInChI=1S/C15H21NO3/c17-15(18)14-7-2-1-5-12(14)8-9-16-11-13-6-3-4-10-19-13/h1-2,5,7,13,16H,3-4,6,8-11H2,(H,17,18)
InChIKeyRCDMJTCXOSRROP-UHFFFAOYSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(oxan-2-ylmethylamino)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-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid
CID 104546797
2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 63063831
2-[2-(cyclopentylamino)ethyl]benzoic acid
CID 82934034
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid
CID 104548757
oxolan-2-ylmethyl 2-[2-(methylamino)ethyl]benzoate
CID 104548522
2-[2-(methylamino)ethyl]-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 104547635
N-benzyl-2-(oxan-2-ylmethylamino)acetamide
CID 60971571
4-(oxan-2-ylmethylamino)butanoic acid
CID 43473562
2-(1H-indol-3-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 78914442
N-[[(2S)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 686682
2-(2-aminophenyl)-N-(oxan-2-ylmethyl)acetamide
CID 55014268
2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 107119393

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid?
The IUPAC name of 2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid (CID 113425613) is 2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid?
The canonical SMILES for 2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid is O=C(O)c1ccccc1CCNCC1CCCCO1.
What is the InChIKey of 2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid?
The InChIKey is RCDMJTCXOSRROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-15(18)14-7-2-1-5-12(14)8-9-16-11-13-6-3-4-10-19-13/h1-2,5,7,13,16H,3-4,6,8-11H2,(H,17,18).
What are the key properties of 2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid?
2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid is sourced from PubChem (CID 113425613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).