2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid

C14H19NO3 — CID 79276865

IUPAC2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CCOc1ccc(C)cc1)CC(=O)O
InChIInChI=1S/C14H19NO3/c1-3-8-15(11-14(16)17)9-10-18-13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3,(H,16,17)
InChIKeyDXRVLENYNZPGDP-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.95
Rot. Bonds8

About 2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid

2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid (PubChem CID 79276865) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid
PubChem CID79276865
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CCOc1ccc(C)cc1)CC(=O)O
InChIInChI=1S/C14H19NO3/c1-3-8-15(11-14(16)17)9-10-18-13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3,(H,16,17)
InChIKeyDXRVLENYNZPGDP-UHFFFAOYSA-N
XLogP1.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.95
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-(4-ethoxyphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79276001
2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277557
2-[2-(4-methylphenoxy)ethyl-propylamino]acetic acid
CID 61007102
2-[2-(2,5-dimethylphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277521
2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid
CID 79275496
2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid
CID 79275482
2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetic acid
CID 43386105
1-[4-[2-[bis(prop-2-enyl)amino]ethoxy]phenyl]ethanone
CID 71386650
2-[[2-(4-ethoxyphenoxy)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79269705
2-[2-propan-2-yloxyethyl(prop-2-enyl)amino]acetic acid
CID 79277607
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-prop-2-enylurea
CID 86912586

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid (CID 79276865) is 2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid is C=CCN(CCOc1ccc(C)cc1)CC(=O)O.
What is the InChIKey of 2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid?
The InChIKey is DXRVLENYNZPGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-8-15(11-14(16)17)9-10-18-13-6-4-12(2)5-7-13/h3-7H,1,8-11H2,2H3,(H,16,17).
What are the key properties of 2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid?
2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).