methyl 2-[(4-cyanoanilino)methyl]benzoate

C16H14N2O2 — CID 43763733

IUPACmethyl 2-[(4-cyanoanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1ccc(C#N)cc1
InChIInChI=1S/C16H14N2O2/c1-20-16(19)15-5-3-2-4-13(15)11-18-14-8-6-12(10-17)7-9-14/h2-9,18H,11H2,1H3
InChIKeyLFOQYJIJHRDYMO-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-[(4-cyanoanilino)methyl]benzoate

methyl 2-[(4-cyanoanilino)methyl]benzoate (PubChem CID 43763733) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-[(4-cyanoanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanoanilino)methyl]benzoate
PubChem CID43763733
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-[(4-cyanoanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1ccc(C#N)cc1
InChIInChI=1S/C16H14N2O2/c1-20-16(19)15-5-3-2-4-13(15)11-18-14-8-6-12(10-17)7-9-14/h2-9,18H,11H2,1H3
InChIKeyLFOQYJIJHRDYMO-UHFFFAOYSA-N
XLogP2.96
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
methyl 2-[(4-chloro-3-cyanoanilino)methyl]benzoate
CID 43781729
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoate
CID 43760885
methyl 2-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272147
methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate
CID 82859884
methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate
CID 126485473
methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
4-[[2-(aminomethyl)phenyl]methylamino]benzonitrile
CID 62951583

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanoanilino)methyl]benzoate?
The IUPAC name of methyl 2-[(4-cyanoanilino)methyl]benzoate (CID 43763733) is methyl 2-[(4-cyanoanilino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-cyanoanilino)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-cyanoanilino)methyl]benzoate is COC(=O)c1ccccc1CNc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[(4-cyanoanilino)methyl]benzoate?
The InChIKey is LFOQYJIJHRDYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-20-16(19)15-5-3-2-4-13(15)11-18-14-8-6-12(10-17)7-9-14/h2-9,18H,11H2,1H3.
What are the key properties of methyl 2-[(4-cyanoanilino)methyl]benzoate?
methyl 2-[(4-cyanoanilino)methyl]benzoate has a molecular weight of 266.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanoanilino)methyl]benzoate is sourced from PubChem (CID 43763733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).