ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate

C15H20N2O2 — CID 56805345

IUPACethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(C)Cc1ccccc1C#N
InChIInChI=1S/C15H20N2O2/c1-5-19-14(18)15(2,3)17(4)11-13-9-7-6-8-12(13)10-16/h6-9H,5,11H2,1-4H3
InChIKeyPJYCJWXYNJRORD-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.33
Rot. Bonds5

About ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate

ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate (PubChem CID 56805345) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate
PubChem CID56805345
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nameethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(C)Cc1ccccc1C#N
InChIInChI=1S/C15H20N2O2/c1-5-19-14(18)15(2,3)17(4)11-13-9-7-6-8-12(13)10-16/h6-9H,5,11H2,1-4H3
InChIKeyPJYCJWXYNJRORD-UHFFFAOYSA-N
XLogP2.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate (CID 56805345) is ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate is CCOC(=O)C(C)(C)N(C)Cc1ccccc1C#N.
What is the InChIKey of ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate?
The InChIKey is PJYCJWXYNJRORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-5-19-14(18)15(2,3)17(4)11-13-9-7-6-8-12(13)10-16/h6-9H,5,11H2,1-4H3.
What are the key properties of ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate?
ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate has a molecular weight of 260.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 56805345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).