1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine

C13H19N — CID 129033145

IUPAC1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine
SMILESCCC1(C)C=CC(C)=C(/C=N/C)C=C1
InChIInChI=1S/C13H19N/c1-5-13(3)8-6-11(2)12(7-9-13)10-14-4/h6-10H,5H2,1-4H3/b14-10+
InChIKeyAZHBXNWETATDSV-GXDHUFHOSA-N
MW189.30 g/mol
LogP3.55
Rot. Bonds2

About 1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine

1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine (PubChem CID 129033145) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine.

Molecular Properties

Compound Name1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine
PubChem CID129033145
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine
SMILESCCC1(C)C=CC(C)=C(/C=N/C)C=C1
InChIInChI=1S/C13H19N/c1-5-13(3)8-6-11(2)12(7-9-13)10-14-4/h6-10H,5H2,1-4H3/b14-10+
InChIKeyAZHBXNWETATDSV-GXDHUFHOSA-N
XLogP3.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.55
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-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine?
The IUPAC name of 1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine (CID 129033145) is 1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine.
What is the SMILES notation for 1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine?
The canonical SMILES for 1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine is CCC1(C)C=CC(C)=C(/C=N/C)C=C1.
What is the InChIKey of 1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine?
The InChIKey is AZHBXNWETATDSV-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H19N/c1-5-13(3)8-6-11(2)12(7-9-13)10-14-4/h6-10H,5H2,1-4H3/b14-10+.
What are the key properties of 1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine?
1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine has a molecular weight of 189.30 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine is sourced from PubChem (CID 129033145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).