methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate

C11H13Cl2NO3 — CID 60780743

IUPACmethyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C11H13Cl2NO3/c1-6(11(16)17-2)14-5-7-3-8(12)4-9(13)10(7)15/h3-4,6,14-15H,5H2,1-2H3
InChIKeyPYOFLXGKOHBRRG-UHFFFAOYSA-N
MW278.13 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate

methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate (PubChem CID 60780743) has the molecular formula C11H13Cl2NO3 and a molecular weight of 278.13 g/mol. Its IUPAC name is methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
PubChem CID60780743
Molecular FormulaC11H13Cl2NO3
Molecular Weight278.13 g/mol
Exact Mass277.03
IUPAC Namemethyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C11H13Cl2NO3/c1-6(11(16)17-2)14-5-7-3-8(12)4-9(13)10(7)15/h3-4,6,14-15H,5H2,1-2H3
InChIKeyPYOFLXGKOHBRRG-UHFFFAOYSA-N
XLogP2.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol
CID 115691167
2,4-dichloro-6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81367252
2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]acetamide
CID 16775959
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
2,4-dichloro-6-[(2-methylpropoxyamino)methyl]phenol
CID 82709104
methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate
CID 60781980
2,4-dichloro-6-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 43207158
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanamide
CID 43553259
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 70616535
2-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
CID 112568714

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate (CID 60780743) is methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate is COC(=O)C(C)NCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate?
The InChIKey is PYOFLXGKOHBRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO3/c1-6(11(16)17-2)14-5-7-3-8(12)4-9(13)10(7)15/h3-4,6,14-15H,5H2,1-2H3.
What are the key properties of methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate?
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate has a molecular weight of 278.13 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate is sourced from PubChem (CID 60780743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).