4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine

C12H23NO2 — CID 115626673

IUPAC4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine
SMILESCNC(CCCOC)C1CC2CCC1O2
InChIInChI=1S/C12H23NO2/c1-13-11(4-3-7-14-2)10-8-9-5-6-12(10)15-9/h9-13H,3-8H2,1-2H3
InChIKeyLRJIZQBDKHXOGM-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.57
Rot. Bonds6

About 4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine

4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine (PubChem CID 115626673) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine
PubChem CID115626673
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine
SMILESCNC(CCCOC)C1CC2CCC1O2
InChIInChI=1S/C12H23NO2/c1-13-11(4-3-7-14-2)10-8-9-5-6-12(10)15-9/h9-13H,3-8H2,1-2H3
InChIKeyLRJIZQBDKHXOGM-UHFFFAOYSA-N
XLogP1.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine?
The IUPAC name of 4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine (CID 115626673) is 4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine.
What is the SMILES notation for 4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine?
The canonical SMILES for 4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine is CNC(CCCOC)C1CC2CCC1O2.
What is the InChIKey of 4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine?
The InChIKey is LRJIZQBDKHXOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-13-11(4-3-7-14-2)10-8-9-5-6-12(10)15-9/h9-13H,3-8H2,1-2H3.
What are the key properties of 4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine?
4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine has a molecular weight of 213.32 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine is sourced from PubChem (CID 115626673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).