4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid

C17H19NO3 — CID 65056262

IUPAC4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
SMILESCc1ccc(O)c(CN(C)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H19NO3/c1-12-3-8-16(19)15(9-12)11-18(2)10-13-4-6-14(7-5-13)17(20)21/h3-9,19H,10-11H2,1-2H3,(H,20,21)
InChIKeyWQELRDDJCMEJQX-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.03
Rot. Bonds5

About 4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid

4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid (PubChem CID 65056262) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
PubChem CID65056262
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
SMILESCc1ccc(O)c(CN(C)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H19NO3/c1-12-3-8-16(19)15(9-12)11-18(2)10-13-4-6-14(7-5-13)17(20)21/h3-9,19H,10-11H2,1-2H3,(H,20,21)
InChIKeyWQELRDDJCMEJQX-UHFFFAOYSA-N
XLogP3.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680
4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 65051860
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid
CID 102877423
4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 114866855
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65061038
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 62274485
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 43473283

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid (CID 65056262) is 4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid is Cc1ccc(O)c(CN(C)Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is WQELRDDJCMEJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12-3-8-16(19)15(9-12)11-18(2)10-13-4-6-14(7-5-13)17(20)21/h3-9,19H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid?
4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 65056262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).