bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine

C11H17N — CID 175235402

IUPACbicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine
SMILESCCNCC.c1ccc2c(c1)C2
InChIInChI=1S/C7H6.C4H11N/c1-2-4-7-5-6(7)3-1;1-3-5-4-2/h1-4H,5H2;5H,3-4H2,1-2H3
InChIKeyPOALTOAIOUKSAM-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.21
Rot. Bonds2

About bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine

bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine (PubChem CID 175235402) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine
PubChem CID175235402
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine
SMILESCCNCC.c1ccc2c(c1)C2
InChIInChI=1S/C7H6.C4H11N/c1-2-4-7-5-6(7)3-1;1-3-5-4-2/h1-4H,5H2;5H,3-4H2,1-2H3
InChIKeyPOALTOAIOUKSAM-UHFFFAOYSA-N
XLogP2.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine (CID 175235402) is bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine is CCNCC.c1ccc2c(c1)C2.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine?
The InChIKey is POALTOAIOUKSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.C4H11N/c1-2-4-7-5-6(7)3-1;1-3-5-4-2/h1-4H,5H2;5H,3-4H2,1-2H3.
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine?
bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine has a molecular weight of 163.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine is sourced from PubChem (CID 175235402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).