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

C10H12ClNO3 — CID 43139894

IUPAC3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(Cl)ccc1O
InChIInChI=1S/C10H12ClNO3/c11-8-1-2-9(13)7(5-8)6-12-4-3-10(14)15/h1-2,5,12-13H,3-4,6H2,(H,14,15)
InChIKeyUJZBSDKQMINISX-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.61
Rot. Bonds5

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

3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid (PubChem CID 43139894) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
PubChem CID43139894
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(Cl)ccc1O
InChIInChI=1S/C10H12ClNO3/c11-8-1-2-9(13)7(5-8)6-12-4-3-10(14)15/h1-2,5,12-13H,3-4,6H2,(H,14,15)
InChIKeyUJZBSDKQMINISX-UHFFFAOYSA-N
XLogP1.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.61
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

2-[(4-aminobutylamino)methyl]-4-chlorophenol
CID 60894703
4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenol
CID 139241738
3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid
CID 102536603
2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366
[(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid
CID 123714049
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
CID 62636256
N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methylamino]acetamide
CID 60972560
4-chloro-2-[(2-hydroxypropylamino)methyl]phenol
CID 43499358
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid (CID 43139894) is 3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid is O=C(O)CCNCc1cc(Cl)ccc1O.
What is the InChIKey of 3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid?
The InChIKey is UJZBSDKQMINISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c11-8-1-2-9(13)7(5-8)6-12-4-3-10(14)15/h1-2,5,12-13H,3-4,6H2,(H,14,15).
What are the key properties of 3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid?
3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid has a molecular weight of 229.66 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 43139894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).