2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid

C12H17NO4 — CID 82364241

IUPAC2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
SMILESCCC(NCc1ccc(O)c(OC)c1)C(=O)O
InChIInChI=1S/C12H17NO4/c1-3-9(12(15)16)13-7-8-4-5-10(14)11(6-8)17-2/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16)
InChIKeyWSTZKQQNAHKTTO-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.35
Rot. Bonds6

About 2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid

2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid (PubChem CID 82364241) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
PubChem CID82364241
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
SMILESCCC(NCc1ccc(O)c(OC)c1)C(=O)O
InChIInChI=1S/C12H17NO4/c1-3-9(12(15)16)13-7-8-4-5-10(14)11(6-8)17-2/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16)
InChIKeyWSTZKQQNAHKTTO-UHFFFAOYSA-N
XLogP1.35
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 43573898
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-hydroxy-3-methoxyphenyl)methylamino]pentanoic acid
CID 90788325
2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
CID 82364745
1-(4-hydroxy-3-methoxyphenyl)-1-[(4-hydroxy-3-methoxyphenyl)methylamino]decan-2-one
CID 175348334
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate
CID 114283726
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
CID 82364659

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid (CID 82364241) is 2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid is CCC(NCc1ccc(O)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid?
The InChIKey is WSTZKQQNAHKTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-9(12(15)16)13-7-8-4-5-10(14)11(6-8)17-2/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid?
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 82364241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).