1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine

C11H17N — CID 142256460

IUPAC1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine
SMILESCCNC(C)C1=CCC=CC=C1
InChIInChI=1S/C11H17N/c1-3-12-10(2)11-8-6-4-5-7-9-11/h4-6,8-10,12H,3,7H2,1-2H3
InChIKeyBUKHPAIITGXLIU-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.43
Rot. Bonds3

About 1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine

1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine (PubChem CID 142256460) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine.

Molecular Properties

Compound Name1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine
PubChem CID142256460
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine
SMILESCCNC(C)C1=CCC=CC=C1
InChIInChI=1S/C11H17N/c1-3-12-10(2)11-8-6-4-5-7-9-11/h4-6,8-10,12H,3,7H2,1-2H3
InChIKeyBUKHPAIITGXLIU-UHFFFAOYSA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine?
The IUPAC name of 1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine (CID 142256460) is 1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine.
What is the SMILES notation for 1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine?
The canonical SMILES for 1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine is CCNC(C)C1=CCC=CC=C1.
What is the InChIKey of 1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine?
The InChIKey is BUKHPAIITGXLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-3-12-10(2)11-8-6-4-5-7-9-11/h4-6,8-10,12H,3,7H2,1-2H3.
What are the key properties of 1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine?
1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine has a molecular weight of 163.26 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,4,6-trien-1-yl-N-ethylethanamine is sourced from PubChem (CID 142256460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).