1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine

C12H23NO2 — CID 66038532

IUPAC1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NCC)C1COCCO1
InChIInChI=1S/C12H23NO2/c1-4-10(3)8-11(13-5-2)12-9-14-6-7-15-12/h11-13H,3-9H2,1-2H3
InChIKeyQUKPBYSRKLJUDI-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.74
Rot. Bonds6

About 1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine

1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine (PubChem CID 66038532) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine
PubChem CID66038532
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NCC)C1COCCO1
InChIInChI=1S/C12H23NO2/c1-4-10(3)8-11(13-5-2)12-9-14-6-7-15-12/h11-13H,3-9H2,1-2H3
InChIKeyQUKPBYSRKLJUDI-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[(2R,6R)-6-methyl-4-methylideneoxan-2-yl]methyl]propan-1-amine
CID 929047
[(2S,6R)-6-methyl-4-methylideneoxan-2-yl]methyl-(2-methylpropyl)azanium
CID 1795242
2-methyl-N-[[(2S,6R)-6-methyl-4-methylideneoxan-2-yl]methyl]propan-1-amine
CID 1795243
[(2R,6S)-6-methyl-4-methylideneoxan-2-yl]methyl-(2-methylpropyl)azanium
CID 1795244
2-methyl-N-[[(2R,6S)-6-methyl-4-methylideneoxan-2-yl]methyl]propan-1-amine
CID 1795245
2-methyl-N-[(6-methyl-4-methylideneoxan-2-yl)methyl]propan-1-amine
CID 3746450
[(2R,6R)-6-methyl-4-methylideneoxan-2-yl]methyl-(2-methylpropyl)azanium
CID 6955137
[(2S,6S)-6-methyl-4-methylideneoxan-2-yl]methyl-(2-methylpropyl)azanium
CID 7077086
2-methyl-N-[[(2S,6S)-6-methyl-4-methylideneoxan-2-yl]methyl]propan-1-amine
CID 7077087
N-[cyclohepten-1-yl(1,4-dioxan-2-yl)methyl]ethanamine
CID 55119665
1-(cyclohexen-1-yl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 62803286
N-[cyclohexen-1-yl(1,4-dioxan-2-yl)methyl]ethanamine
CID 62803287

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine (CID 66038532) is 1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine is C=C(CC)CC(NCC)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine?
The InChIKey is QUKPBYSRKLJUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-10(3)8-11(13-5-2)12-9-14-6-7-15-12/h11-13H,3-9H2,1-2H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine?
1-(1,4-dioxan-2-yl)-N-ethyl-3-methylidenepentan-1-amine has a molecular weight of 213.32 g/mol, XLogP of 1.74, 6 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)-N-ethyl-3-methylidenepentan-1-amine is sourced from PubChem (CID 66038532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).