N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine

C13H21N3O2 — CID 79903511

IUPACN-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
SMILESCn1nccc1CNC1CCOC2(CCOC2)C1
InChIInChI=1S/C13H21N3O2/c1-16-12(2-5-15-16)9-14-11-3-6-18-13(8-11)4-7-17-10-13/h2,5,11,14H,3-4,6-10H2,1H3
InChIKeyZZPLRXFPULNDRT-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.85
Rot. Bonds3

About N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine

N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine (PubChem CID 79903511) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
PubChem CID79903511
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
SMILESCn1nccc1CNC1CCOC2(CCOC2)C1
InChIInChI=1S/C13H21N3O2/c1-16-12(2-5-15-16)9-14-11-3-6-18-13(8-11)4-7-17-10-13/h2,5,11,14H,3-4,6-10H2,1H3
InChIKeyZZPLRXFPULNDRT-UHFFFAOYSA-N
XLogP0.85
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine?
The IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine (CID 79903511) is N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine is Cn1nccc1CNC1CCOC2(CCOC2)C1.
What is the InChIKey of N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine?
The InChIKey is ZZPLRXFPULNDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-16-12(2-5-15-16)9-14-11-3-6-18-13(8-11)4-7-17-10-13/h2,5,11,14H,3-4,6-10H2,1H3.
What are the key properties of N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine?
N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine has a molecular weight of 251.33 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazol-3-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79903511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).