4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile

C16H14N2 — CID 142551799

IUPAC4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile
SMILESC=NCc1cccc(-c2cc(C)ccc2C#N)c1
InChIInChI=1S/C16H14N2/c1-12-6-7-15(10-17)16(8-12)14-5-3-4-13(9-14)11-18-2/h3-9H,2,11H2,1H3
InChIKeyWWVIFHAMMOMPDM-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.73
Rot. Bonds3

About 4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile

4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile (PubChem CID 142551799) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile
PubChem CID142551799
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Name4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile
SMILESC=NCc1cccc(-c2cc(C)ccc2C#N)c1
InChIInChI=1S/C16H14N2/c1-12-6-7-15(10-17)16(8-12)14-5-3-4-13(9-14)11-18-2/h3-9H,2,11H2,1H3
InChIKeyWWVIFHAMMOMPDM-UHFFFAOYSA-N
XLogP3.73
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile?
The IUPAC name of 4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile (CID 142551799) is 4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile?
The canonical SMILES for 4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile is C=NCc1cccc(-c2cc(C)ccc2C#N)c1.
What is the InChIKey of 4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile?
The InChIKey is WWVIFHAMMOMPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2/c1-12-6-7-15(10-17)16(8-12)14-5-3-4-13(9-14)11-18-2/h3-9H,2,11H2,1H3.
What are the key properties of 4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile?
4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile has a molecular weight of 234.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[(methylideneamino)methyl]phenyl]benzonitrile is sourced from PubChem (CID 142551799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).