3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine

C13H25NO — CID 79184967

IUPAC3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)C1CCCOC1
InChIInChI=1S/C13H25NO/c1-4-7-14-13(9-11(2)3)12-6-5-8-15-10-12/h12-14H,2,4-10H2,1,3H3
InChIKeyUYBOWAMKFPMAQN-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.75
Rot. Bonds6

About 3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine

3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine (PubChem CID 79184967) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine
PubChem CID79184967
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)C1CCCOC1
InChIInChI=1S/C13H25NO/c1-4-7-14-13(9-11(2)3)12-6-5-8-15-10-12/h12-14H,2,4-10H2,1,3H3
InChIKeyUYBOWAMKFPMAQN-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.75
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-(oxan-3-yl)-N-propylbut-3-en-1-amine?
The IUPAC name of 3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine (CID 79184967) is 3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine is C=C(C)CC(NCCC)C1CCCOC1.
What is the InChIKey of 3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine?
The InChIKey is UYBOWAMKFPMAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-7-14-13(9-11(2)3)12-6-5-8-15-10-12/h12-14H,2,4-10H2,1,3H3.
What are the key properties of 3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine?
3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxan-3-yl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 79184967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).