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

C13H16ClNO3 — CID 104819002

IUPAC2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1c(Cl)cccc1OC
InChIInChI=1S/C13H16ClNO3/c1-3-7-15(9-13(16)17)8-10-11(14)5-4-6-12(10)18-2/h3-6H,1,7-9H2,2H3,(H,16,17)
InChIKeyOFIWVCIVVJHUMC-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.42
Rot. Bonds7

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

2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid (PubChem CID 104819002) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
PubChem CID104819002
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1c(Cl)cccc1OC
InChIInChI=1S/C13H16ClNO3/c1-3-7-15(9-13(16)17)8-10-11(14)5-4-6-12(10)18-2/h3-6H,1,7-9H2,2H3,(H,16,17)
InChIKeyOFIWVCIVVJHUMC-UHFFFAOYSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 104819003
2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 103293157
2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
CID 79270851
2-[butan-2-yl-[(2-chloro-6-methoxyphenyl)methyl]amino]acetic acid
CID 113456611
2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 79275467
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275847
3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
CID 104816509
methyl 2-(2-chloro-6-methoxyphenyl)acetate
CID 170997137
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79276072
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 103292336

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid (CID 104819002) is 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1c(Cl)cccc1OC.
What is the InChIKey of 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is OFIWVCIVVJHUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-7-15(9-13(16)17)8-10-11(14)5-4-6-12(10)18-2/h3-6H,1,7-9H2,2H3,(H,16,17).
What are the key properties of 2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid?
2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 269.73 g/mol, XLogP of 2.42, 7 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-enylamino]acetic acid is sourced from PubChem (CID 104819002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).