1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine

C13H25NO2 — CID 66038766

IUPAC1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine
SMILESC=C(CC)CC(NCCC)C1COCCO1
InChIInChI=1S/C13H25NO2/c1-4-6-14-12(9-11(3)5-2)13-10-15-7-8-16-13/h12-14H,3-10H2,1-2H3
InChIKeyRCFDBDYFINSLDL-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.13
Rot. Bonds7

About 1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine

1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine (PubChem CID 66038766) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine
PubChem CID66038766
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine
SMILESC=C(CC)CC(NCCC)C1COCCO1
InChIInChI=1S/C13H25NO2/c1-4-6-14-12(9-11(3)5-2)13-10-15-7-8-16-13/h12-14H,3-10H2,1-2H3
InChIKeyRCFDBDYFINSLDL-UHFFFAOYSA-N
XLogP2.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.13
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)-3-methylidene-N-propylpentan-1-amine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine (CID 66038766) is 1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine is C=C(CC)CC(NCCC)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine?
The InChIKey is RCFDBDYFINSLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-6-14-12(9-11(3)5-2)13-10-15-7-8-16-13/h12-14H,3-10H2,1-2H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine?
1-(1,4-dioxan-2-yl)-3-methylidene-N-propylpentan-1-amine has a molecular weight of 227.35 g/mol, XLogP of 2.13, 7 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-methylidene-N-propylpentan-1-amine is sourced from PubChem (CID 66038766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).