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

C13H26N2O2 — CID 81100972

IUPACN-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
SMILESCC(CNCC1CCOCO1)CN1CCCC1
InChIInChI=1S/C13H26N2O2/c1-12(10-15-5-2-3-6-15)8-14-9-13-4-7-16-11-17-13/h12-14H,2-11H2,1H3
InChIKeyPOFMQJILNGHQKG-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.07
Rot. Bonds6

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

N-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 81100972) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID81100972
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
SMILESCC(CNCC1CCOCO1)CN1CCCC1
InChIInChI=1S/C13H26N2O2/c1-12(10-15-5-2-3-6-15)8-14-9-13-4-7-16-11-17-13/h12-14H,2-11H2,1H3
InChIKeyPOFMQJILNGHQKG-UHFFFAOYSA-N
XLogP1.07
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine (CID 81100972) is N-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine is CC(CNCC1CCOCO1)CN1CCCC1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is POFMQJILNGHQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-12(10-15-5-2-3-6-15)8-14-9-13-4-7-16-11-17-13/h12-14H,2-11H2,1H3.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine?
N-(1,3-dioxan-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 242.36 g/mol, XLogP of 1.07, 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)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 81100972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).