1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine

C17H27N — CID 123655848

IUPAC1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine
SMILESCCCC(CCC)/N=C/C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C17H27N/c1-5-8-16(9-6-2)18-14-15-10-7-12-17(3,4)13-11-15/h7,10-14,16H,5-6,8-9H2,1-4H3/b18-14+
InChIKeyWTQLVTIEAHNASI-NBVRZTHBSA-N
MW245.41 g/mol
LogP5.10
Rot. Bonds6

About 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine

1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine (PubChem CID 123655848) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine.

Molecular Properties

Compound Name1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine
PubChem CID123655848
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine
SMILESCCCC(CCC)/N=C/C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C17H27N/c1-5-8-16(9-6-2)18-14-15-10-7-12-17(3,4)13-11-15/h7,10-14,16H,5-6,8-9H2,1-4H3/b18-14+
InChIKeyWTQLVTIEAHNASI-NBVRZTHBSA-N
XLogP5.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine?
The IUPAC name of 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine (CID 123655848) is 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine.
What is the SMILES notation for 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine?
The canonical SMILES for 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine is CCCC(CCC)/N=C/C1=CC=CC(C)(C)C=C1.
What is the InChIKey of 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine?
The InChIKey is WTQLVTIEAHNASI-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H27N/c1-5-8-16(9-6-2)18-14-15-10-7-12-17(3,4)13-11-15/h7,10-14,16H,5-6,8-9H2,1-4H3/b18-14+.
What are the key properties of 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine?
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine has a molecular weight of 245.41 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-heptan-4-ylmethanimine is sourced from PubChem (CID 123655848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).