1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine

C12H23NO2 — CID 115277788

IUPAC1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1COCCO1
InChIInChI=1S/C12H23NO2/c1-4-5-13-11(8-10(2)3)12-9-14-6-7-15-12/h8,11-13H,4-7,9H2,1-3H3
InChIKeyGKVCKMKGNQMMFE-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.74
Rot. Bonds5

About 1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine

1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine (PubChem CID 115277788) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine
PubChem CID115277788
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1COCCO1
InChIInChI=1S/C12H23NO2/c1-4-5-13-11(8-10(2)3)12-9-14-6-7-15-12/h8,11-13H,4-7,9H2,1-3H3
InChIKeyGKVCKMKGNQMMFE-UHFFFAOYSA-N
XLogP1.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine (CID 115277788) is 1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
The InChIKey is GKVCKMKGNQMMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-5-13-11(8-10(2)3)12-9-14-6-7-15-12/h8,11-13H,4-7,9H2,1-3H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine has a molecular weight of 213.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-3-methyl-N-propylbut-2-en-1-amine is sourced from PubChem (CID 115277788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).