2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid

C14H19NO2 — CID 79277476

IUPAC2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cc(C)ccc1C
InChIInChI=1S/C14H19NO2/c1-4-7-15(10-14(16)17)9-13-8-11(2)5-6-12(13)3/h4-6,8H,1,7,9-10H2,2-3H3,(H,16,17)
InChIKeyYHGGTBQOPXYEDS-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.38
Rot. Bonds6

About 2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid

2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79277476) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
PubChem CID79277476
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cc(C)ccc1C
InChIInChI=1S/C14H19NO2/c1-4-7-15(10-14(16)17)9-13-8-11(2)5-6-12(13)3/h4-6,8H,1,7,9-10H2,2-3H3,(H,16,17)
InChIKeyYHGGTBQOPXYEDS-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.38
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-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
2-[2-(2,5-dimethylphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277521
N-[(2,5-dimethylphenyl)methyl]-N-prop-2-enylpropan-1-amine
CID 135265211
2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid
CID 61482196
2-[(2,5-dimethoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 39364528
3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 61481727
2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79276072
2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]acetic acid
CID 62538496
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79270407
2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79276865
2-[(4-methyl-1,2-thiazol-5-yl)methyl-prop-2-enylamino]acetic acid
CID 166291479
2-[ethyl-[(2-methoxy-5-methylphenyl)methyl]amino]acetic acid
CID 54900678

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid (CID 79277476) is 2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1cc(C)ccc1C.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is YHGGTBQOPXYEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-7-15(10-14(16)17)9-13-8-11(2)5-6-12(13)3/h4-6,8H,1,7,9-10H2,2-3H3,(H,16,17).
What are the key properties of 2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid?
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 233.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).