1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine

C13H17N — CID 142428652

IUPAC1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine
SMILESC=C(C)CC/N=C/C1=CC=CCC=C1
InChIInChI=1S/C13H17N/c1-12(2)9-10-14-11-13-7-5-3-4-6-8-13/h3,5-8,11H,1,4,9-10H2,2H3/b14-11+
InChIKeyXAKFGDCGMTTXDS-SDNWHVSQSA-N
MW187.29 g/mol
LogP3.47
Rot. Bonds4

About 1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine

1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine (PubChem CID 142428652) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine.

Molecular Properties

Compound Name1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine
PubChem CID142428652
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine
SMILESC=C(C)CC/N=C/C1=CC=CCC=C1
InChIInChI=1S/C13H17N/c1-12(2)9-10-14-11-13-7-5-3-4-6-8-13/h3,5-8,11H,1,4,9-10H2,2H3/b14-11+
InChIKeyXAKFGDCGMTTXDS-SDNWHVSQSA-N
XLogP3.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)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 1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine?
The IUPAC name of 1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine (CID 142428652) is 1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine.
What is the SMILES notation for 1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine?
The canonical SMILES for 1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine is C=C(C)CC/N=C/C1=CC=CCC=C1.
What is the InChIKey of 1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine?
The InChIKey is XAKFGDCGMTTXDS-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H17N/c1-12(2)9-10-14-11-13-7-5-3-4-6-8-13/h3,5-8,11H,1,4,9-10H2,2H3/b14-11+.
What are the key properties of 1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine?
1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine has a molecular weight of 187.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,6-trien-1-yl-N-(3-methylbut-3-enyl)methanimine is sourced from PubChem (CID 142428652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).