N-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine

C12H24N2O2 — CID 81100958

IUPACN-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCC2CCOCO2)C1
InChIInChI=1S/C12H24N2O2/c1-2-14-5-3-11(9-14)7-13-8-12-4-6-15-10-16-12/h11-13H,2-10H2,1H3
InChIKeyBSZVMTNUSGCBLK-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.68
Rot. Bonds5

About N-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine

N-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine (PubChem CID 81100958) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
PubChem CID81100958
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCC2CCOCO2)C1
InChIInChI=1S/C12H24N2O2/c1-2-14-5-3-11(9-14)7-13-8-12-4-6-15-10-16-12/h11-13H,2-10H2,1H3
InChIKeyBSZVMTNUSGCBLK-UHFFFAOYSA-N
XLogP0.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.68
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)-1-(1-ethylpyrrolidin-3-yl)methanamine?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine (CID 81100958) is N-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine is CCN1CCC(CNCC2CCOCO2)C1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine?
The InChIKey is BSZVMTNUSGCBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-2-14-5-3-11(9-14)7-13-8-12-4-6-15-10-16-12/h11-13H,2-10H2,1H3.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine?
N-(1,3-dioxan-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine has a molecular weight of 228.34 g/mol, XLogP of 0.68, 5 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)-1-(1-ethylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 81100958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).