ethyl 4-cyano-3-(2-methylpropylamino)benzoate

C14H18N2O2 — CID 67405767

IUPACethyl 4-cyano-3-(2-methylpropylamino)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(NCC(C)C)c1
InChIInChI=1S/C14H18N2O2/c1-4-18-14(17)11-5-6-12(8-15)13(7-11)16-9-10(2)3/h5-7,10,16H,4,9H2,1-3H3
InChIKeyFMURQAHDGADNEQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.80
Rot. Bonds5

About ethyl 4-cyano-3-(2-methylpropylamino)benzoate

ethyl 4-cyano-3-(2-methylpropylamino)benzoate (PubChem CID 67405767) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 4-cyano-3-(2-methylpropylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-3-(2-methylpropylamino)benzoate
PubChem CID67405767
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl 4-cyano-3-(2-methylpropylamino)benzoate
SMILESCCOC(=O)c1ccc(C#N)c(NCC(C)C)c1
InChIInChI=1S/C14H18N2O2/c1-4-18-14(17)11-5-6-12(8-15)13(7-11)16-9-10(2)3/h5-7,10,16H,4,9H2,1-3H3
InChIKeyFMURQAHDGADNEQ-UHFFFAOYSA-N
XLogP2.80
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 4-amino-3-(2-methoxypropylamino)benzoate
CID 102700277
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
diethyl 2-(2-methylpropylcarbamothioylamino)benzene-1,4-dicarboxylate
CID 17299006
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
ethyl 4-(ethylamino)-3-(3-methylbutanoylamino)benzoate
CID 78843297
ethyl 4-cyano-3-[(4-piperidin-1-ylcyclohexyl)amino]benzoate
CID 67405143
ethyl 4-amino-3-(3-ethylpentan-2-ylamino)benzoate
CID 82796257
ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
CID 107789170
ethyl 6-bromo-3-(2-methylpropylamino)pyridine-2-carboxylate
CID 162369553
ethyl 3-benzylsulfanyl-4-cyanobenzoate
CID 138520414
ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate
CID 63963972

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-(2-methylpropylamino)benzoate?
The IUPAC name of ethyl 4-cyano-3-(2-methylpropylamino)benzoate (CID 67405767) is ethyl 4-cyano-3-(2-methylpropylamino)benzoate.
What is the SMILES notation for ethyl 4-cyano-3-(2-methylpropylamino)benzoate?
The canonical SMILES for ethyl 4-cyano-3-(2-methylpropylamino)benzoate is CCOC(=O)c1ccc(C#N)c(NCC(C)C)c1.
What is the InChIKey of ethyl 4-cyano-3-(2-methylpropylamino)benzoate?
The InChIKey is FMURQAHDGADNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-18-14(17)11-5-6-12(8-15)13(7-11)16-9-10(2)3/h5-7,10,16H,4,9H2,1-3H3.
What are the key properties of ethyl 4-cyano-3-(2-methylpropylamino)benzoate?
ethyl 4-cyano-3-(2-methylpropylamino)benzoate has a molecular weight of 246.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-(2-methylpropylamino)benzoate is sourced from PubChem (CID 67405767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).