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

C13H19NO3 — CID 65061038

IUPAC2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(O)c(CN(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9-5-6-11(15)10(7-9)8-14(4)13(2,3)12(16)17/h5-7,15H,8H2,1-4H3,(H,16,17)
InChIKeyNWHBOJKCHJCMEC-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.00
Rot. Bonds4

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

2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 65061038) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID65061038
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(O)c(CN(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9-5-6-11(15)10(7-9)8-14(4)13(2,3)12(16)17/h5-7,15H,8H2,1-4H3,(H,16,17)
InChIKeyNWHBOJKCHJCMEC-UHFFFAOYSA-N
XLogP2.00
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.00
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

N-[(2-hydroxy-5-methylphenyl)methyl]-N-methylacetamide
CID 130034284
2-[2-(2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128131
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoate
CID 115128462
4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
CID 65056262
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-methylphenol
CID 82981814
4-methyl-2-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82976772
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042414
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 115128018
2-[(2,3-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65060982
2-[N-[(2-hydroxy-5-methylphenyl)methyl]anilino]acetic acid
CID 65056920
4-methyl-2-[[methyl(pentyl)amino]methyl]phenol
CID 82976648

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid (CID 65061038) is 2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid is Cc1ccc(O)c(CN(C)C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is NWHBOJKCHJCMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-5-6-11(15)10(7-9)8-14(4)13(2,3)12(16)17/h5-7,15H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid?
2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-methylphenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65061038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).