methyl 4-[cyano-(4-methylanilino)methyl]benzoate

C17H16N2O2 — CID 60987647

IUPACmethyl 4-[cyano-(4-methylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(C(C#N)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C17H16N2O2/c1-12-3-9-15(10-4-12)19-16(11-18)13-5-7-14(8-6-13)17(20)21-2/h3-10,16,19H,1-2H3
InChIKeySGBHFDFFXGTGET-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.46
Rot. Bonds4

About methyl 4-[cyano-(4-methylanilino)methyl]benzoate

methyl 4-[cyano-(4-methylanilino)methyl]benzoate (PubChem CID 60987647) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 4-[cyano-(4-methylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[cyano-(4-methylanilino)methyl]benzoate
PubChem CID60987647
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl 4-[cyano-(4-methylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(C(C#N)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C17H16N2O2/c1-12-3-9-15(10-4-12)19-16(11-18)13-5-7-14(8-6-13)17(20)21-2/h3-10,16,19H,1-2H3
InChIKeySGBHFDFFXGTGET-UHFFFAOYSA-N
XLogP3.46
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyano-(4-methylanilino)methyl]benzoate?
The IUPAC name of methyl 4-[cyano-(4-methylanilino)methyl]benzoate (CID 60987647) is methyl 4-[cyano-(4-methylanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[cyano-(4-methylanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[cyano-(4-methylanilino)methyl]benzoate is COC(=O)c1ccc(C(C#N)Nc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[cyano-(4-methylanilino)methyl]benzoate?
The InChIKey is SGBHFDFFXGTGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12-3-9-15(10-4-12)19-16(11-18)13-5-7-14(8-6-13)17(20)21-2/h3-10,16,19H,1-2H3.
What are the key properties of methyl 4-[cyano-(4-methylanilino)methyl]benzoate?
methyl 4-[cyano-(4-methylanilino)methyl]benzoate has a molecular weight of 280.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyano-(4-methylanilino)methyl]benzoate is sourced from PubChem (CID 60987647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).