N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine

C13H27N3O2 — CID 104760689

IUPACN-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCOC1(CNCCN2CCN(C)CC2)CCOC1
InChIInChI=1S/C13H27N3O2/c1-15-6-8-16(9-7-15)5-4-14-11-13(17-2)3-10-18-12-13/h14H,3-12H2,1-2H3
InChIKeyKBXQLNGAYLGKOS-UHFFFAOYSA-N
MW257.38 g/mol
LogP-0.37
Rot. Bonds6

About N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine

N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 104760689) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID104760689
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC NameN-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCOC1(CNCCN2CCN(C)CC2)CCOC1
InChIInChI=1S/C13H27N3O2/c1-15-6-8-16(9-7-15)5-4-14-11-13(17-2)3-10-18-12-13/h14H,3-12H2,1-2H3
InChIKeyKBXQLNGAYLGKOS-UHFFFAOYSA-N
XLogP-0.37
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 104760689) is N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine is COC1(CNCCN2CCN(C)CC2)CCOC1.
What is the InChIKey of N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is KBXQLNGAYLGKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-15-6-8-16(9-7-15)5-4-14-11-13(17-2)3-10-18-12-13/h14H,3-12H2,1-2H3.
What are the key properties of N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 257.38 g/mol, XLogP of -0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyoxolan-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 104760689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).