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

C13H18ClNO4 — CID 102536589

IUPAC3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
SMILESCCOc1c(CNCCC(=O)O)cc(Cl)cc1OC
InChIInChI=1S/C13H18ClNO4/c1-3-19-13-9(8-15-5-4-12(16)17)6-10(14)7-11(13)18-2/h6-7,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyQZRFHZAUFDZNPD-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.31
Rot. Bonds8

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

3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid (PubChem CID 102536589) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
PubChem CID102536589
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
SMILESCCOc1c(CNCCC(=O)O)cc(Cl)cc1OC
InChIInChI=1S/C13H18ClNO4/c1-3-19-13-9(8-15-5-4-12(16)17)6-10(14)7-11(13)18-2/h6-7,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyQZRFHZAUFDZNPD-UHFFFAOYSA-N
XLogP2.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
CID 17157729
2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]acetic acid
CID 66527432
2-[4-chloro-2-methoxy-6-(propylaminomethyl)phenoxy]-N-ethylacetamide
CID 104664816
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 17158093
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208325
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-ylethanamine
CID 17159763
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
CID 17159542
2-[4-chloro-2-methoxy-6-[(2-methoxyethylamino)methyl]phenoxy]propanoic acid
CID 104665197
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156731
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471773
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid (CID 102536589) is 3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid is CCOc1c(CNCCC(=O)O)cc(Cl)cc1OC.
What is the InChIKey of 3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid?
The InChIKey is QZRFHZAUFDZNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-3-19-13-9(8-15-5-4-12(16)17)6-10(14)7-11(13)18-2/h6-7,15H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid?
3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid has a molecular weight of 287.74 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 102536589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).