3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid

C16H17NO3 — CID 84761692

IUPAC3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid
SMILESCc1ccc(O)c(CNCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO3/c1-11-5-6-15(18)14(7-11)10-17-9-12-3-2-4-13(8-12)16(19)20/h2-8,17-18H,9-10H2,1H3,(H,19,20)
InChIKeyLNKMPEZRGHTIHD-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.69
Rot. Bonds5

About 3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid

3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid (PubChem CID 84761692) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid
PubChem CID84761692
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid
SMILESCc1ccc(O)c(CNCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO3/c1-11-5-6-15(18)14(7-11)10-17-9-12-3-2-4-13(8-12)16(19)20/h2-8,17-18H,9-10H2,1H3,(H,19,20)
InChIKeyLNKMPEZRGHTIHD-UHFFFAOYSA-N
XLogP2.69
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.69
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

2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol
CID 63324515
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
N-benzyl-2-[(2-hydroxy-5-methylphenyl)methylamino]acetamide
CID 63324909
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
2-[[(4-bromophenyl)methylamino]methyl]-4-methylphenol
CID 63323686
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 103230071
3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122030784
3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid
CID 102164830

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid (CID 84761692) is 3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid is Cc1ccc(O)c(CNCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid?
The InChIKey is LNKMPEZRGHTIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-5-6-15(18)14(7-11)10-17-9-12-3-2-4-13(8-12)16(19)20/h2-8,17-18H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid?
3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 84761692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).