ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate

C14H17ClN2O2 — CID 84748208

IUPACethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2/c1-3-19-14(18)8-9-17(2)13(10-16)11-4-6-12(15)7-5-11/h4-7,13H,3,8-9H2,1-2H3
InChIKeyREDRNCWIUGIMLY-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.79
Rot. Bonds6

About ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate

ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate (PubChem CID 84748208) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate
PubChem CID84748208
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Nameethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2/c1-3-19-14(18)8-9-17(2)13(10-16)11-4-6-12(15)7-5-11/h4-7,13H,3,8-9H2,1-2H3
InChIKeyREDRNCWIUGIMLY-UHFFFAOYSA-N
XLogP2.79
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[(5-chloro-2-hydroxyphenyl)-cyanomethyl]-methylamino]propanoate
CID 84757908
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid
CID 84757783
2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749032
[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11310993
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
CID 81356588
N-[cyano-(4-methylphenyl)methyl]-N-methylbutanamide
CID 82115689
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate (CID 84748208) is ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate is CCOC(=O)CCN(C)C(C#N)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate?
The InChIKey is REDRNCWIUGIMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-3-19-14(18)8-9-17(2)13(10-16)11-4-6-12(15)7-5-11/h4-7,13H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate?
ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate has a molecular weight of 280.76 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate is sourced from PubChem (CID 84748208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).