N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine

C16H27N3O2 — CID 79907296

IUPACN-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccn(C2CCOC3(CCOC3)C2)n1
InChIInChI=1S/C16H27N3O2/c1-13(2)10-17-11-14-3-6-19(18-14)15-4-7-21-16(9-15)5-8-20-12-16/h3,6,13,15,17H,4-5,7-12H2,1-2H3
InChIKeyQKRZONJEGCGHLY-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.14
Rot. Bonds5

About N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine

N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 79907296) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID79907296
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC NameN-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccn(C2CCOC3(CCOC3)C2)n1
InChIInChI=1S/C16H27N3O2/c1-13(2)10-17-11-14-3-6-19(18-14)15-4-7-21-16(9-15)5-8-20-12-16/h3,6,13,15,17H,4-5,7-12H2,1-2H3
InChIKeyQKRZONJEGCGHLY-UHFFFAOYSA-N
XLogP2.14
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine (CID 79907296) is N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccn(C2CCOC3(CCOC3)C2)n1.
What is the InChIKey of N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is QKRZONJEGCGHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-13(2)10-17-11-14-3-6-19(18-14)15-4-7-21-16(9-15)5-8-20-12-16/h3,6,13,15,17H,4-5,7-12H2,1-2H3.
What are the key properties of N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 293.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79907296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).