N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine

C12H24N2O2 — CID 61494260

IUPACN-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESC1CCN(CCCNCC2COCCO2)C1
InChIInChI=1S/C12H24N2O2/c1-2-6-14(5-1)7-3-4-13-10-12-11-15-8-9-16-12/h12-13H,1-11H2
InChIKeyFNJGWBDGNZBBQU-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.48
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine

N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 61494260) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID61494260
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESC1CCN(CCCNCC2COCCO2)C1
InChIInChI=1S/C12H24N2O2/c1-2-6-14(5-1)7-3-4-13-10-12-11-15-8-9-16-12/h12-13H,1-11H2
InChIKeyFNJGWBDGNZBBQU-UHFFFAOYSA-N
XLogP0.48
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine (CID 61494260) is N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine is C1CCN(CCCNCC2COCCO2)C1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is FNJGWBDGNZBBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-2-6-14(5-1)7-3-4-13-10-12-11-15-8-9-16-12/h12-13H,1-11H2.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine?
N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 228.34 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 61494260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).