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

C12H24N2O2 — CID 81100973

IUPACN-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESC1CCN(CCCNCC2CCOCO2)C1
InChIInChI=1S/C12H24N2O2/c1-2-7-14(6-1)8-3-5-13-10-12-4-9-15-11-16-12/h12-13H,1-11H2
InChIKeyTZXJBJJZQOEIAK-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.82
Rot. Bonds6

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

N-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 81100973) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID81100973
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESC1CCN(CCCNCC2CCOCO2)C1
InChIInChI=1S/C12H24N2O2/c1-2-7-14(6-1)8-3-5-13-10-12-4-9-15-11-16-12/h12-13H,1-11H2
InChIKeyTZXJBJJZQOEIAK-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
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-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine (CID 81100973) is N-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine is C1CCN(CCCNCC2CCOCO2)C1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is TZXJBJJZQOEIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-2-7-14(6-1)8-3-5-13-10-12-4-9-15-11-16-12/h12-13H,1-11H2.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine?
N-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 228.34 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 81100973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).