ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate

C13H17Cl2NO2 — CID 60647930

IUPACethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
SMILESCCOC(=O)CCNC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-3-18-13(17)6-7-16-9(2)10-4-5-11(14)12(15)8-10/h4-5,8-9,16H,3,6-7H2,1-2H3
InChIKeyLBJCZEXHSILNCV-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.60
Rot. Bonds6

About ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate

ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate (PubChem CID 60647930) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
PubChem CID60647930
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Nameethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
SMILESCCOC(=O)CCNC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-3-18-13(17)6-7-16-9(2)10-4-5-11(14)12(15)8-10/h4-5,8-9,16H,3,6-7H2,1-2H3
InChIKeyLBJCZEXHSILNCV-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
ethyl 3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 43242641
4-[1-(3,4-dichlorophenyl)ethylamino]butanamide
CID 60865196
ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate
CID 81378408
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
N-butan-2-yl-3-[1-(3,4-dichlorophenyl)ethylamino]propanamide
CID 61022567
ethyl 3-[1-(2,3-dichlorophenyl)ethylamino]propanoate
CID 103914729
2-[1-(3,4-dichlorophenyl)ethylamino]-N,N-dimethylacetamide
CID 43214674
ethyl 4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]butanoate
CID 64578328
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497
ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate
CID 60697010

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate?
The IUPAC name of ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate (CID 60647930) is ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate.
What is the SMILES notation for ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate?
The canonical SMILES for ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate is CCOC(=O)CCNC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate?
The InChIKey is LBJCZEXHSILNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-3-18-13(17)6-7-16-9(2)10-4-5-11(14)12(15)8-10/h4-5,8-9,16H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate?
ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate has a molecular weight of 290.19 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate is sourced from PubChem (CID 60647930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).