1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine

C15H25NO — CID 90097506

IUPAC1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine
SMILESCCCCC(NCCC)C12C=CC=C(C)C1O2
InChIInChI=1S/C15H25NO/c1-4-6-9-13(16-11-5-2)15-10-7-8-12(3)14(15)17-15/h7-8,10,13-14,16H,4-6,9,11H2,1-3H3
InChIKeyVFQDWIJQPPONPT-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.20
Rot. Bonds7

About 1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine

1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine (PubChem CID 90097506) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine
PubChem CID90097506
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine
SMILESCCCCC(NCCC)C12C=CC=C(C)C1O2
InChIInChI=1S/C15H25NO/c1-4-6-9-13(16-11-5-2)15-10-7-8-12(3)14(15)17-15/h7-8,10,13-14,16H,4-6,9,11H2,1-3H3
InChIKeyVFQDWIJQPPONPT-UHFFFAOYSA-N
XLogP3.20
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine?
The IUPAC name of 1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine (CID 90097506) is 1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine.
What is the SMILES notation for 1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine?
The canonical SMILES for 1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine is CCCCC(NCCC)C12C=CC=C(C)C1O2.
What is the InChIKey of 1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine?
The InChIKey is VFQDWIJQPPONPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-4-6-9-13(16-11-5-2)15-10-7-8-12(3)14(15)17-15/h7-8,10,13-14,16H,4-6,9,11H2,1-3H3.
What are the key properties of 1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine?
1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine has a molecular weight of 235.37 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine is sourced from PubChem (CID 90097506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).