methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate

C13H17Cl2NO2 — CID 43536724

IUPACmethyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate
SMILESCOC(=O)CC(C)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-8(6-13(17)18-3)16-9(2)11-5-4-10(14)7-12(11)15/h4-5,7-9,16H,6H2,1-3H3
InChIKeyBLDPLKSTXQVLFK-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.60
Rot. Bonds5

About methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate

methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate (PubChem CID 43536724) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate
PubChem CID43536724
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Namemethyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate
SMILESCOC(=O)CC(C)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-8(6-13(17)18-3)16-9(2)11-5-4-10(14)7-12(11)15/h4-5,7-9,16H,6H2,1-3H3
InChIKeyBLDPLKSTXQVLFK-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737
N-[1-(2,4-dichlorophenyl)ethyl]pentan-3-amine
CID 43104897
2-[1-(2,4-dichlorophenyl)ethylamino]-N-pentan-3-ylpropanamide
CID 43112445
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
2-[1-(2,4-dichlorophenyl)ethylamino]-N-prop-2-ynylpropanamide
CID 43112448
N-[1-(2,4-dichlorophenyl)ethyl]-1-methoxy-3-methylbutan-2-amine
CID 65047890
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylbutan-2-amine
CID 43094066
N-[1-(2,4-dichlorophenyl)ethyl]hex-5-en-2-amine
CID 104655327
methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111310340
methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 103233959
3-[1-(2,4-dichlorophenyl)propylamino]butanamide
CID 113342534

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate?
The IUPAC name of methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate (CID 43536724) is methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate?
The canonical SMILES for methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate is COC(=O)CC(C)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate?
The InChIKey is BLDPLKSTXQVLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-8(6-13(17)18-3)16-9(2)11-5-4-10(14)7-12(11)15/h4-5,7-9,16H,6H2,1-3H3.
What are the key properties of methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate?
methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate has a molecular weight of 290.19 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2,4-dichlorophenyl)ethylamino]butanoate is sourced from PubChem (CID 43536724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).