3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid

C15H15NO3 — CID 43727465

IUPAC3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1ccccc1O
InChIInChI=1S/C15H15NO3/c1-10-6-7-11(15(18)19)8-13(10)16-9-12-4-2-3-5-14(12)17/h2-8,16-17H,9H2,1H3,(H,18,19)
InChIKeyLJDVKVJUOONWCF-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.01
Rot. Bonds4

About 3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid

3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid (PubChem CID 43727465) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
PubChem CID43727465
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1ccccc1O
InChIInChI=1S/C15H15NO3/c1-10-6-7-11(15(18)19)8-13(10)16-9-12-4-2-3-5-14(12)17/h2-8,16-17H,9H2,1H3,(H,18,19)
InChIKeyLJDVKVJUOONWCF-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 61391463
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid
CID 114487403
3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 17058333
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
2-[(2-methylanilino)methyl]phenol
CID 3240149
N-[3-[(2-hydroxyphenyl)methylamino]-4-methylphenyl]propanamide
CID 43677282
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
3-[(2-hydroxy-5-methylphenyl)methylamino]-N,4-dimethylbenzamide
CID 63324723
3-[(2-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43432295
4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736136

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid (CID 43727465) is 3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NCc1ccccc1O.
What is the InChIKey of 3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid?
The InChIKey is LJDVKVJUOONWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-6-7-11(15(18)19)8-13(10)16-9-12-4-2-3-5-14(12)17/h2-8,16-17H,9H2,1H3,(H,18,19).
What are the key properties of 3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid?
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid has a molecular weight of 257.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 43727465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).