2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid

C12H11Cl2NO3 — CID 79284823

IUPAC2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H11Cl2NO3/c1-2-3-15(7-11(16)17)6-8-4-9(13)5-10(14)12(8)18/h1,4-5,18H,3,6-7H2,(H,16,17)
InChIKeyPOPKMSYXSIPWNB-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.22
Rot. Bonds5

About 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid

2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 79284823) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
PubChem CID79284823
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H11Cl2NO3/c1-2-3-15(7-11(16)17)6-8-4-9(13)5-10(14)12(8)18/h1,4-5,18H,3,6-7H2,(H,16,17)
InChIKeyPOPKMSYXSIPWNB-UHFFFAOYSA-N
XLogP2.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dichlorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283542
2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283516
2-(3,5-dichloro-2-hydroxyphenyl)acetic acid
CID 70463293
2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 104667211
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284326
2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 105404684
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-(2-methylpropyl)amino]acetamide
CID 82978834
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid
CID 102845170
2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283008
2-[(4-fluoro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79282964
3-(3,5-dichloro-2-hydroxyphenyl)propanoic acid
CID 54270247

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid (CID 79284823) is 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is POPKMSYXSIPWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-2-3-15(7-11(16)17)6-8-4-9(13)5-10(14)12(8)18/h1,4-5,18H,3,6-7H2,(H,16,17).
What are the key properties of 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid?
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 288.13 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).