2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid

C15H15NO3 — CID 610738

IUPAC2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid
SMILESCc1c(CO)cccc1Nc1ccccc1C(=O)O
InChIInChI=1S/C15H15NO3/c1-10-11(9-17)5-4-8-13(10)16-14-7-3-2-6-12(14)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19)
InChIKeyQBONJEHEDCBRMZ-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.93
Rot. Bonds4

About 2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid

2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid (PubChem CID 610738) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid
PubChem CID610738
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid
SMILESCc1c(CO)cccc1Nc1ccccc1C(=O)O
InChIInChI=1S/C15H15NO3/c1-10-11(9-17)5-4-8-13(10)16-14-7-3-2-6-12(14)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19)
InChIKeyQBONJEHEDCBRMZ-UHFFFAOYSA-N
XLogP2.93
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(iodomethyl)-2-methylanilino]benzoic acid
CID 129146645
CID 10739949
CID 10739949
2-[2-(2-hydroxyethyl)anilino]benzoic acid
CID 10956213
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
deuterio 2-(2,3-dimethylanilino)benzoate
CID 175757896
acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol
CID 71387319
2-[2-(2,3-dimethylanilino)phenyl]acetic acid
CID 14762938
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139205083
2-[(2-methylquinolin-8-yl)amino]benzoic acid
CID 63538689
3-hydroxy-N-[2-(hydroxymethyl)phenyl]-2-methylbenzamide
CID 82828984

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid?
The IUPAC name of 2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid (CID 610738) is 2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid is Cc1c(CO)cccc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid?
The InChIKey is QBONJEHEDCBRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-11(9-17)5-4-8-13(10)16-14-7-3-2-6-12(14)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19).
What are the key properties of 2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid?
2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid is sourced from PubChem (CID 610738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).