2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid

C15H21NO2 — CID 79284956

IUPAC2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)c1ccc(C)cc1C
InChIInChI=1S/C15H21NO2/c1-5-8-16(10-15(17)18)13(4)14-7-6-11(2)9-12(14)3/h5-7,9,13H,1,8,10H2,2-4H3,(H,17,18)
InChIKeySWLPHRKDTRBEMS-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.94
Rot. Bonds6

About 2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid

2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid (PubChem CID 79284956) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid
PubChem CID79284956
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)c1ccc(C)cc1C
InChIInChI=1S/C15H21NO2/c1-5-8-16(10-15(17)18)13(4)14-7-6-11(2)9-12(14)3/h5-7,9,13H,1,8,10H2,2-4H3,(H,17,18)
InChIKeySWLPHRKDTRBEMS-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,4-dimethylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266650
2-[1-(2,5-dimethylfuran-3-yl)ethyl-prop-2-enylamino]acetic acid
CID 79286013
2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid
CID 104654114
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-[1-aminoethyl(prop-2-enyl)amino]acetic acid
CID 87192330
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
2-[1-(2-hydroxy-5-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266725
2-[(1-amino-1-oxopropan-2-yl)-prop-2-enylamino]acetic acid
CID 79276754
(Z)-N-[1-(2,4-dimethylphenyl)ethyl]-3-hydroxy-N-methyl-4-oxohex-2-enamide
CID 58652936
2-[1-(2-hydroxyphenyl)propyl-prop-2-enylamino]acetic acid
CID 79285321
2-[2-(2,5-dimethylphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277521
2-[2-methylpentan-3-yl(prop-2-enyl)amino]acetic acid
CID 79285638

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid (CID 79284956) is 2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(C)c1ccc(C)cc1C.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid?
The InChIKey is SWLPHRKDTRBEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-8-16(10-15(17)18)13(4)14-7-6-11(2)9-12(14)3/h5-7,9,13H,1,8,10H2,2-4H3,(H,17,18).
What are the key properties of 2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid?
2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid has a molecular weight of 247.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)ethyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79284956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).