2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid

C12H17NO3 — CID 82392014

IUPAC2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(O)c1CN(C)C
InChIInChI=1S/C12H17NO3/c1-8-4-5-9(6-11(14)15)12(16)10(8)7-13(2)3/h4-5,16H,6-7H2,1-3H3,(H,14,15)
InChIKeyNHDAVTMDZWMLDH-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.39
Rot. Bonds4

About 2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid

2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid (PubChem CID 82392014) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid
PubChem CID82392014
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(O)c1CN(C)C
InChIInChI=1S/C12H17NO3/c1-8-4-5-9(6-11(14)15)12(16)10(8)7-13(2)3/h4-5,16H,6-7H2,1-3H3,(H,14,15)
InChIKeyNHDAVTMDZWMLDH-UHFFFAOYSA-N
XLogP1.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid (CID 82392014) is 2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)c(O)c1CN(C)C.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid?
The InChIKey is NHDAVTMDZWMLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-4-5-9(6-11(14)15)12(16)10(8)7-13(2)3/h4-5,16H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid?
2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid has a molecular weight of 223.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid is sourced from PubChem (CID 82392014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).