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

C11H18N4O — CID 62066917

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1CCC=CO1)c1nncn1C
InChIInChI=1S/C11H18N4O/c1-9(11-14-13-8-15(11)2)12-7-10-5-3-4-6-16-10/h4,6,8-10,12H,3,5,7H2,1-2H3
InChIKeyPIIASCCTABRELL-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.16
Rot. Bonds4

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

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 62066917) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID62066917
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1CCC=CO1)c1nncn1C
InChIInChI=1S/C11H18N4O/c1-9(11-14-13-8-15(11)2)12-7-10-5-3-4-6-16-10/h4,6,8-10,12H,3,5,7H2,1-2H3
InChIKeyPIIASCCTABRELL-UHFFFAOYSA-N
XLogP1.16
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 62066917) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCC1CCC=CO1)c1nncn1C.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is PIIASCCTABRELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-9(11-14-13-8-15(11)2)12-7-10-5-3-4-6-16-10/h4,6,8-10,12H,3,5,7H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 222.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 62066917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).