1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine

C11H17N — CID 123812115

IUPAC1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine
SMILES[H]/N=C(\C)C1=CCC(C)C=CC1C
InChIInChI=1S/C11H17N/c1-8-4-6-9(2)11(7-5-8)10(3)12/h4,6-9,12H,5H2,1-3H3/b12-10+
InChIKeyZNXSTUIUNBLFBY-ZRDIBKRKSA-N
MW163.26 g/mol
LogP3.18
Rot. Bonds1

About 1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine

1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine (PubChem CID 123812115) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine.

Molecular Properties

Compound Name1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine
PubChem CID123812115
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine
SMILES[H]/N=C(\C)C1=CCC(C)C=CC1C
InChIInChI=1S/C11H17N/c1-8-4-6-9(2)11(7-5-8)10(3)12/h4,6-9,12H,5H2,1-3H3/b12-10+
InChIKeyZNXSTUIUNBLFBY-ZRDIBKRKSA-N
XLogP3.18
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine?
The IUPAC name of 1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine (CID 123812115) is 1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine.
What is the SMILES notation for 1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine?
The canonical SMILES for 1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine is [H]/N=C(\C)C1=CCC(C)C=CC1C.
What is the InChIKey of 1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine?
The InChIKey is ZNXSTUIUNBLFBY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H17N/c1-8-4-6-9(2)11(7-5-8)10(3)12/h4,6-9,12H,5H2,1-3H3/b12-10+.
What are the key properties of 1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine?
1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine has a molecular weight of 163.26 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dimethylcyclohepta-1,5-dien-1-yl)ethanimine is sourced from PubChem (CID 123812115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).