2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid

C15H21NO3 — CID 104548757

IUPAC2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)CC1CCCO1
InChIInChI=1S/C15H21NO3/c1-16(11-13-6-4-10-19-13)9-8-12-5-2-3-7-14(12)15(17)18/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,17,18)
InChIKeyXIBZEKPKIWXFGK-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.04
Rot. Bonds6

About 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid

2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid (PubChem CID 104548757) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid
PubChem CID104548757
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)CC1CCCO1
InChIInChI=1S/C15H21NO3/c1-16(11-13-6-4-10-19-13)9-8-12-5-2-3-7-14(12)15(17)18/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,17,18)
InChIKeyXIBZEKPKIWXFGK-UHFFFAOYSA-N
XLogP2.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 107119393
2-[2-(oxan-2-ylmethylamino)ethyl]benzoic acid
CID 113425613
2-[3-[methyl(oxolan-2-ylmethyl)amino]propyl]aniline
CID 107274354
2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid
CID 104546797
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
3-fluoro-2-[methyl(oxan-2-ylmethyl)amino]benzoic acid
CID 62648696
1-(2-fluorophenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61431968
2-methyl-3-[methyl(oxolan-2-ylmethyl)amino]-1-phenylpropan-1-one
CID 62613157
2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548852
3-[methyl(oxan-2-ylmethyl)amino]-1-phenylpropan-1-ol
CID 62613757
2-[2-[methyl(oxane-4-carbonyl)amino]ethyl]benzoic acid
CID 104546867
2-[ethyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 61434279

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid (CID 104548757) is 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)CC1CCCO1.
What is the InChIKey of 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid?
The InChIKey is XIBZEKPKIWXFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-16(11-13-6-4-10-19-13)9-8-12-5-2-3-7-14(12)15(17)18/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,17,18).
What are the key properties of 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid?
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104548757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).