3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid

C14H19NO3 — CID 82739387

IUPAC3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
SMILESCC1OCCC1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-10-13(6-7-18-10)15(2)9-11-4-3-5-12(8-11)14(16)17/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyHUKARFJLAAJUDT-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.99
Rot. Bonds4

About 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid

3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid (PubChem CID 82739387) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
PubChem CID82739387
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
SMILESCC1OCCC1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-10-13(6-7-18-10)15(2)9-11-4-3-5-12(8-11)14(16)17/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyHUKARFJLAAJUDT-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
CID 82739133
3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
CID 107746125
3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid
CID 107753094
5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid
CID 82739295
3-(2-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82741453
3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid
CID 82725233
5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 82739390
3-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]benzoic acid
CID 79750692
3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid
CID 122029049
5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82754922
3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide
CID 82736888
(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82730919

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid (CID 82739387) is 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid is CC1OCCC1N(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid?
The InChIKey is HUKARFJLAAJUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-13(6-7-18-10)15(2)9-11-4-3-5-12(8-11)14(16)17/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid?
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 82739387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).