(3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate

C14H17Cl2NO3 — CID 2195214

IUPAC(3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate
SMILESC=C(NOC(=O)COc1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C14H17Cl2NO3/c1-9(14(2,3)4)17-20-13(18)8-19-12-6-5-10(15)7-11(12)16/h5-7,17H,1,8H2,2-4H3
InChIKeyBQNNCSZYGOPSJG-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.98
Rot. Bonds5

About (3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate

(3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate (PubChem CID 2195214) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is (3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name(3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate
PubChem CID2195214
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name(3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate
SMILESC=C(NOC(=O)COc1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C14H17Cl2NO3/c1-9(14(2,3)4)17-20-13(18)8-19-12-6-5-10(15)7-11(12)16/h5-7,17H,1,8H2,2-4H3
InChIKeyBQNNCSZYGOPSJG-UHFFFAOYSA-N
XLogP3.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
(3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate
CID 2195216
[[2-(2,4-dichlorophenoxy)acetyl]oxyamino]-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 166862491
(1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate
CID 70373402
ethenyl 2-(2,4-dichlorophenoxy)acetate
CID 11806970
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanamide
CID 82090673
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
(2,4-dichlorophenyl) 2-(2,4-dichlorophenoxy)ethaneperoxoate
CID 57171249
carbonochloridoyl 2-(2,4-dichlorophenoxy)acetate
CID 16657721
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2621932
azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of (3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate (CID 2195214) is (3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for (3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for (3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate is C=C(NOC(=O)COc1ccc(Cl)cc1Cl)C(C)(C)C.
What is the InChIKey of (3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is BQNNCSZYGOPSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-9(14(2,3)4)17-20-13(18)8-19-12-6-5-10(15)7-11(12)16/h5-7,17H,1,8H2,2-4H3.
What are the key properties of (3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate?
(3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 318.20 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylbut-1-en-2-ylamino) 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 2195214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).