[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine

C13H15N — CID 145262211

IUPAC[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine
SMILES[H]/N=C/c1cc(/C(C=C)=C/C)ccc1C
InChIInChI=1S/C13H15N/c1-4-11(5-2)12-7-6-10(3)13(8-12)9-14/h4-9,14H,1H2,2-3H3/b11-5+,14-9+
InChIKeyIJVCNSRIHVHMAK-NMMCDXKJSA-N
MW185.27 g/mol
LogP3.58
Rot. Bonds3

About [2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine

[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine (PubChem CID 145262211) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is [2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine.

Molecular Properties

Compound Name[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine
PubChem CID145262211
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine
SMILES[H]/N=C/c1cc(/C(C=C)=C/C)ccc1C
InChIInChI=1S/C13H15N/c1-4-11(5-2)12-7-6-10(3)13(8-12)9-14/h4-9,14H,1H2,2-3H3/b11-5+,14-9+
InChIKeyIJVCNSRIHVHMAK-NMMCDXKJSA-N
XLogP3.58
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine?
The IUPAC name of [2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine (CID 145262211) is [2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine.
What is the SMILES notation for [2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine?
The canonical SMILES for [2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine is [H]/N=C/c1cc(/C(C=C)=C/C)ccc1C.
What is the InChIKey of [2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine?
The InChIKey is IJVCNSRIHVHMAK-NMMCDXKJSA-N. The full InChI is InChI=1S/C13H15N/c1-4-11(5-2)12-7-6-10(3)13(8-12)9-14/h4-9,14H,1H2,2-3H3/b11-5+,14-9+.
What are the key properties of [2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine?
[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine has a molecular weight of 185.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine is sourced from PubChem (CID 145262211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).