methyl 4-[(4-cyanophenyl)methylamino]benzoate

C16H14N2O2 — CID 43087792

IUPACmethyl 4-[(4-cyanophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H14N2O2/c1-20-16(19)14-6-8-15(9-7-14)18-11-13-4-2-12(10-17)3-5-13/h2-9,18H,11H2,1H3
InChIKeyNCYIUEJIURSEPT-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.96
Rot. Bonds4

About methyl 4-[(4-cyanophenyl)methylamino]benzoate

methyl 4-[(4-cyanophenyl)methylamino]benzoate (PubChem CID 43087792) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 4-[(4-cyanophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyanophenyl)methylamino]benzoate
PubChem CID43087792
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Namemethyl 4-[(4-cyanophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H14N2O2/c1-20-16(19)14-6-8-15(9-7-14)18-11-13-4-2-12(10-17)3-5-13/h2-9,18H,11H2,1H3
InChIKeyNCYIUEJIURSEPT-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 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
methyl 2-amino-5-[(4-cyanophenyl)methylamino]benzoate
CID 62269318
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 2-[(4-cyanoanilino)methyl]benzoate
CID 43763733
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 1034299
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate
CID 71173554

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyanophenyl)methylamino]benzoate?
The IUPAC name of methyl 4-[(4-cyanophenyl)methylamino]benzoate (CID 43087792) is methyl 4-[(4-cyanophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-cyanophenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(4-cyanophenyl)methylamino]benzoate is COC(=O)c1ccc(NCc2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 4-[(4-cyanophenyl)methylamino]benzoate?
The InChIKey is NCYIUEJIURSEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-20-16(19)14-6-8-15(9-7-14)18-11-13-4-2-12(10-17)3-5-13/h2-9,18H,11H2,1H3.
What are the key properties of methyl 4-[(4-cyanophenyl)methylamino]benzoate?
methyl 4-[(4-cyanophenyl)methylamino]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 4-[(4-cyanophenyl)methylamino]benzoate is sourced from PubChem (CID 43087792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).