2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid

C12H17NO4 — CID 65067634

IUPAC2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1ccc(O)cc1O
InChIInChI=1S/C12H17NO4/c1-3-10(12(16)17)13(2)7-8-4-5-9(14)6-11(8)15/h4-6,10,14-15H,3,7H2,1-2H3,(H,16,17)
InChIKeyRJFYTFXPMXRVDH-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.39
Rot. Bonds5

About 2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid

2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid (PubChem CID 65067634) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid
PubChem CID65067634
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1ccc(O)cc1O
InChIInChI=1S/C12H17NO4/c1-3-10(12(16)17)13(2)7-8-4-5-9(14)6-11(8)15/h4-6,10,14-15H,3,7H2,1-2H3,(H,16,17)
InChIKeyRJFYTFXPMXRVDH-UHFFFAOYSA-N
XLogP1.39
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 167862524
3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65067189
2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid
CID 65068207
4-ethylbenzene-1,3-diol
CID 17927
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
CID 79580670
2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 65064243
(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 125443485
2-[furan-2-ylmethyl(methyl)amino]butanoic acid
CID 43809005
2-[(3,5-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 65068399
2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid
CID 115960539
2-(3-fluoro-4-hydroxy-N-methylanilino)butanoic acid
CID 68527520

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid (CID 65067634) is 2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)Cc1ccc(O)cc1O.
What is the InChIKey of 2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid?
The InChIKey is RJFYTFXPMXRVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-10(12(16)17)13(2)7-8-4-5-9(14)6-11(8)15/h4-6,10,14-15H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid?
2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 65067634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).