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

C14H23NO — CID 90097561

IUPACN-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine
SMILESCCCCNC(CC)C12C=CC=C(C)C1O2
InChIInChI=1S/C14H23NO/c1-4-6-10-15-12(5-2)14-9-7-8-11(3)13(14)16-14/h7-9,12-13,15H,4-6,10H2,1-3H3
InChIKeyFCXMZMCVBAXYEM-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.81
Rot. Bonds6

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

N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine (PubChem CID 90097561) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine
PubChem CID90097561
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC NameN-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine
SMILESCCCCNC(CC)C12C=CC=C(C)C1O2
InChIInChI=1S/C14H23NO/c1-4-6-10-15-12(5-2)14-9-7-8-11(3)13(14)16-14/h7-9,12-13,15H,4-6,10H2,1-3H3
InChIKeyFCXMZMCVBAXYEM-UHFFFAOYSA-N
XLogP2.81
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine?
The IUPAC name of N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine (CID 90097561) is N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine.
What is the SMILES notation for N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine?
The canonical SMILES for N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine is CCCCNC(CC)C12C=CC=C(C)C1O2.
What is the InChIKey of N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine?
The InChIKey is FCXMZMCVBAXYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-4-6-10-15-12(5-2)14-9-7-8-11(3)13(14)16-14/h7-9,12-13,15H,4-6,10H2,1-3H3.
What are the key properties of N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine?
N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine has a molecular weight of 221.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine is sourced from PubChem (CID 90097561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).