3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid

C11H15NO3 — CID 112606379

IUPAC3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
SMILESCc1cccc(CNCCC(=O)O)c1O
InChIInChI=1S/C11H15NO3/c1-8-3-2-4-9(11(8)15)7-12-6-5-10(13)14/h2-4,12,15H,5-7H2,1H3,(H,13,14)
InChIKeyDKTZXDGJBWZKQP-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.26
Rot. Bonds5

About 3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid

3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid (PubChem CID 112606379) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
PubChem CID112606379
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
SMILESCc1cccc(CNCCC(=O)O)c1O
InChIInChI=1S/C11H15NO3/c1-8-3-2-4-9(11(8)15)7-12-6-5-10(13)14/h2-4,12,15H,5-7H2,1H3,(H,13,14)
InChIKeyDKTZXDGJBWZKQP-UHFFFAOYSA-N
XLogP1.26
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 115904834
2-(butylaminomethyl)-6-methylphenol
CID 82669937
2-methyl-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 112553913
2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol
CID 115907587
3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974
2-[(2-cyclobutylethylamino)methyl]-6-methylphenol
CID 115908380
2-[(2-cyclopentylethylamino)methyl]-6-methylphenol
CID 112554008
N,N-diethyl-2-[(2-hydroxy-3-methylphenyl)methylamino]acetamide
CID 112554364
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700
tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate
CID 112607107
3-[[2-(2-methylphenyl)ethylamino]methyl]benzene-1,2-diol
CID 79762957
2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol
CID 115907019

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid (CID 112606379) is 3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid is Cc1cccc(CNCCC(=O)O)c1O.
What is the InChIKey of 3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid?
The InChIKey is DKTZXDGJBWZKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-8-3-2-4-9(11(8)15)7-12-6-5-10(13)14/h2-4,12,15H,5-7H2,1H3,(H,13,14).
What are the key properties of 3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid?
3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid has a molecular weight of 209.25 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 112606379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).