N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine

C13H25N3O — CID 62064242

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCC2CCC=CO2)CC1
InChIInChI=1S/C13H25N3O/c1-15-7-9-16(10-8-15)6-5-14-12-13-4-2-3-11-17-13/h3,11,13-14H,2,4-10,12H2,1H3
InChIKeyIELJBCDZVAIGIR-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.52
Rot. Bonds5

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 62064242) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID62064242
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCC2CCC=CO2)CC1
InChIInChI=1S/C13H25N3O/c1-15-7-9-16(10-8-15)6-5-14-12-13-4-2-3-11-17-13/h3,11,13-14H,2,4-10,12H2,1H3
InChIKeyIELJBCDZVAIGIR-UHFFFAOYSA-N
XLogP0.52
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.52
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-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine (CID 62064242) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCC2CCC=CO2)CC1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is IELJBCDZVAIGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-15-7-9-16(10-8-15)6-5-14-12-13-4-2-3-11-17-13/h3,11,13-14H,2,4-10,12H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 239.36 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 62064242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).