2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid

C13H14ClNO3 — CID 104819003

IUPAC2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1c(Cl)cccc1OC
InChIInChI=1S/C13H14ClNO3/c1-3-7-15(9-13(16)17)8-10-11(14)5-4-6-12(10)18-2/h1,4-6H,7-9H2,2H3,(H,16,17)
InChIKeyNUBQKFHTQHKPLD-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.87
Rot. Bonds6

About 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid

2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 104819003) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
PubChem CID104819003
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1c(Cl)cccc1OC
InChIInChI=1S/C13H14ClNO3/c1-3-7-15(9-13(16)17)8-10-11(14)5-4-6-12(10)18-2/h1,4-6H,7-9H2,2H3,(H,16,17)
InChIKeyNUBQKFHTQHKPLD-UHFFFAOYSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid (CID 104819003) is 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1c(Cl)cccc1OC.
What is the InChIKey of 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is NUBQKFHTQHKPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-3-7-15(9-13(16)17)8-10-11(14)5-4-6-12(10)18-2/h1,4-6H,7-9H2,2H3,(H,16,17).
What are the key properties of 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid?
2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 267.71 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 104819003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).