3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine

C14H25NO — CID 79179689

IUPAC3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CC2CCC1O2
InChIInChI=1S/C14H25NO/c1-4-7-15-13(8-10(2)3)12-9-11-5-6-14(12)16-11/h8,11-15H,4-7,9H2,1-3H3
InChIKeyUKOFLDUIMVNBIK-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.89
Rot. Bonds5

About 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine

3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine (PubChem CID 79179689) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine
PubChem CID79179689
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CC2CCC1O2
InChIInChI=1S/C14H25NO/c1-4-7-15-13(8-10(2)3)12-9-11-5-6-14(12)16-11/h8,11-15H,4-7,9H2,1-3H3
InChIKeyUKOFLDUIMVNBIK-UHFFFAOYSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine?
The IUPAC name of 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine (CID 79179689) is 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)C1CC2CCC1O2.
What is the InChIKey of 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine?
The InChIKey is UKOFLDUIMVNBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-4-7-15-13(8-10(2)3)12-9-11-5-6-14(12)16-11/h8,11-15H,4-7,9H2,1-3H3.
What are the key properties of 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine?
3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine has a molecular weight of 223.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylbut-2-en-1-amine is sourced from PubChem (CID 79179689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).