methyl 4-(4-aminophenyl)-4-cyanobutanoate

C12H14N2O2 — CID 102500979

IUPACmethyl 4-(4-aminophenyl)-4-cyanobutanoate
SMILESCOC(=O)CCC(C#N)c1ccc(N)cc1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)7-4-10(8-13)9-2-5-11(14)6-3-9/h2-3,5-6,10H,4,7,14H2,1H3
InChIKeyGHRYTSYPQKWCDP-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.83
Rot. Bonds4

About methyl 4-(4-aminophenyl)-4-cyanobutanoate

methyl 4-(4-aminophenyl)-4-cyanobutanoate (PubChem CID 102500979) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 4-(4-aminophenyl)-4-cyanobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-aminophenyl)-4-cyanobutanoate
PubChem CID102500979
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 4-(4-aminophenyl)-4-cyanobutanoate
SMILESCOC(=O)CCC(C#N)c1ccc(N)cc1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)7-4-10(8-13)9-2-5-11(14)6-3-9/h2-3,5-6,10H,4,7,14H2,1H3
InChIKeyGHRYTSYPQKWCDP-UHFFFAOYSA-N
XLogP1.83
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-cyano-4-hydroxybutanoate
CID 59528037
chloro 4-cyano-4-phenylbutanoate
CID 174411530
[3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate
CID 54254921
methyl 4,4-dicyanobutanoate
CID 14027172
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
pyridin-3-yl 4-cyano-4-phenylbutanoate
CID 90242202
methyl 4-cyanohexanoate
CID 13096120
methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate
CID 171871232
2-(4-hydroxyphenyl)-4-methoxybutanenitrile
CID 155301992
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminophenyl)-4-cyanobutanoate?
The IUPAC name of methyl 4-(4-aminophenyl)-4-cyanobutanoate (CID 102500979) is methyl 4-(4-aminophenyl)-4-cyanobutanoate.
What is the SMILES notation for methyl 4-(4-aminophenyl)-4-cyanobutanoate?
The canonical SMILES for methyl 4-(4-aminophenyl)-4-cyanobutanoate is COC(=O)CCC(C#N)c1ccc(N)cc1.
What is the InChIKey of methyl 4-(4-aminophenyl)-4-cyanobutanoate?
The InChIKey is GHRYTSYPQKWCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-12(15)7-4-10(8-13)9-2-5-11(14)6-3-9/h2-3,5-6,10H,4,7,14H2,1H3.
What are the key properties of methyl 4-(4-aminophenyl)-4-cyanobutanoate?
methyl 4-(4-aminophenyl)-4-cyanobutanoate has a molecular weight of 218.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminophenyl)-4-cyanobutanoate is sourced from PubChem (CID 102500979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).