N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C20H35N3O — CID 149172491

IUPACN-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1C1CCC2(CC1)COC(C)(C)C2
InChIInChI=1S/C20H35N3O/c1-5-6-11-23(4)13-17-12-21-22-18(17)16-7-9-20(10-8-16)14-19(2,3)24-15-20/h12,16H,5-11,13-15H2,1-4H3,(H,21,22)
InChIKeyWZIIAEHYBJQPFK-UHFFFAOYSA-N
MW333.52 g/mol
LogP4.48
Rot. Bonds6

About N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 149172491) has the molecular formula C20H35N3O and a molecular weight of 333.52 g/mol. Its IUPAC name is N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID149172491
Molecular FormulaC20H35N3O
Molecular Weight333.52 g/mol
Exact Mass333.28
IUPAC NameN-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1C1CCC2(CC1)COC(C)(C)C2
InChIInChI=1S/C20H35N3O/c1-5-6-11-23(4)13-17-12-21-22-18(17)16-7-9-20(10-8-16)14-19(2,3)24-15-20/h12,16H,5-11,13-15H2,1-4H3,(H,21,22)
InChIKeyWZIIAEHYBJQPFK-UHFFFAOYSA-N
XLogP4.48
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 149172491) is N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1cn[nH]c1C1CCC2(CC1)COC(C)(C)C2.
What is the InChIKey of N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is WZIIAEHYBJQPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O/c1-5-6-11-23(4)13-17-12-21-22-18(17)16-7-9-20(10-8-16)14-19(2,3)24-15-20/h12,16H,5-11,13-15H2,1-4H3,(H,21,22).
What are the key properties of N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 333.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 149172491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).