2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile

C18H19N3 — CID 146428468

IUPAC2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile
SMILES[H]/N=C(\C)c1ccc(C)cc1NCc1c(C)cccc1C#N
InChIInChI=1S/C18H19N3/c1-12-7-8-16(14(3)20)18(9-12)21-11-17-13(2)5-4-6-15(17)10-19/h4-9,20-21H,11H2,1-3H3/b20-14+
InChIKeyTYYSLGNPKIDQMT-XSFVSMFZSA-N
MW277.37 g/mol
LogP4.17
Rot. Bonds4

About 2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile

2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile (PubChem CID 146428468) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile
PubChem CID146428468
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile
SMILES[H]/N=C(\C)c1ccc(C)cc1NCc1c(C)cccc1C#N
InChIInChI=1S/C18H19N3/c1-12-7-8-16(14(3)20)18(9-12)21-11-17-13(2)5-4-6-15(17)10-19/h4-9,20-21H,11H2,1-3H3/b20-14+
InChIKeyTYYSLGNPKIDQMT-XSFVSMFZSA-N
XLogP4.17
TPSA59.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile?
The IUPAC name of 2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile (CID 146428468) is 2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile is [H]/N=C(\C)c1ccc(C)cc1NCc1c(C)cccc1C#N.
What is the InChIKey of 2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile?
The InChIKey is TYYSLGNPKIDQMT-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H19N3/c1-12-7-8-16(14(3)20)18(9-12)21-11-17-13(2)5-4-6-15(17)10-19/h4-9,20-21H,11H2,1-3H3/b20-14+.
What are the key properties of 2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile?
2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile has a molecular weight of 277.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethanimidoyl-5-methylanilino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 146428468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).