3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid

C11H14ClNO4 — CID 104663774

IUPAC3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(Cl)cc(CNCCC(=O)O)c1O
InChIInChI=1S/C11H14ClNO4/c1-17-9-5-8(12)4-7(11(9)16)6-13-3-2-10(14)15/h4-5,13,16H,2-3,6H2,1H3,(H,14,15)
InChIKeyRRIBVRFXSSIRRO-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.62
Rot. Bonds6

About 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid

3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid (PubChem CID 104663774) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
PubChem CID104663774
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(Cl)cc(CNCCC(=O)O)c1O
InChIInChI=1S/C11H14ClNO4/c1-17-9-5-8(12)4-7(11(9)16)6-13-3-2-10(14)15/h4-5,13,16H,2-3,6H2,1H3,(H,14,15)
InChIKeyRRIBVRFXSSIRRO-UHFFFAOYSA-N
XLogP1.62
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 104646206
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide
CID 104646157
3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 102536589
2-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]ethoxy]acetamide
CID 106235635
4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
CID 104646127
4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol
CID 104646346
4-chloro-2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 104646490
4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid
CID 113438941
4-chloro-2-methoxy-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104646604
2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 104667211
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid (CID 104663774) is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid is COc1cc(Cl)cc(CNCCC(=O)O)c1O.
What is the InChIKey of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid?
The InChIKey is RRIBVRFXSSIRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-17-9-5-8(12)4-7(11(9)16)6-13-3-2-10(14)15/h4-5,13,16H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid?
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid has a molecular weight of 259.69 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 104663774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).