3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine

C13H25NO — CID 79179700

IUPAC3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CCCOC1
InChIInChI=1S/C13H25NO/c1-4-7-14-13(9-11(2)3)12-6-5-8-15-10-12/h9,12-14H,4-8,10H2,1-3H3
InChIKeyXOOQJBWICSLKKL-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.75
Rot. Bonds5

About 3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine

3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine (PubChem CID 79179700) 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-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine
PubChem CID79179700
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CCCOC1
InChIInChI=1S/C13H25NO/c1-4-7-14-13(9-11(2)3)12-6-5-8-15-10-12/h9,12-14H,4-8,10H2,1-3H3
InChIKeyXOOQJBWICSLKKL-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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'}

Analyze 3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine?
The IUPAC name of 3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine (CID 79179700) is 3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)C1CCCOC1.
What is the InChIKey of 3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine?
The InChIKey is XOOQJBWICSLKKL-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/h9,12-14H,4-8,10H2,1-3H3.
What are the key properties of 3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine?
3-methyl-1-(oxan-3-yl)-N-propylbut-2-en-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.75, 5 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-2-en-1-amine is sourced from PubChem (CID 79179700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).