N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine

C16H27N3O — CID 79919453

IUPACN-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(C2CCOC3(CCCCC3)C2)c1
InChIInChI=1S/C16H27N3O/c1-2-17-11-14-12-18-19(13-14)15-6-9-20-16(10-15)7-4-3-5-8-16/h12-13,15,17H,2-11H2,1H3
InChIKeyNITPPJFTVUGEER-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.05
Rot. Bonds4

About N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine

N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 79919453) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
PubChem CID79919453
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(C2CCOC3(CCCCC3)C2)c1
InChIInChI=1S/C16H27N3O/c1-2-17-11-14-12-18-19(13-14)15-6-9-20-16(10-15)7-4-3-5-8-16/h12-13,15,17H,2-11H2,1H3
InChIKeyNITPPJFTVUGEER-UHFFFAOYSA-N
XLogP3.05
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919582
N-[[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79920806
N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919706
N-[[1-(1-oxaspiro[5.5]undecan-4-yl)triazol-4-yl]methyl]ethanamine
CID 79909032
1-[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]butan-2-amine
CID 79920068
N-[[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]methyl]ethanamine
CID 79909835
N-ethyl-1-[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]ethanamine
CID 79910321
N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79910305
N-[(1-cyclopentylpyrazol-4-yl)methyl]ethanamine
CID 61271729
N-[1-[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]ethyl]propan-1-amine
CID 79919225
4-(1-chloroethyl)-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
CID 79919826
N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]cyclopropanamine
CID 79910310

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine (CID 79919453) is N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(C2CCOC3(CCCCC3)C2)c1.
What is the InChIKey of N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is NITPPJFTVUGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-2-17-11-14-12-18-19(13-14)15-6-9-20-16(10-15)7-4-3-5-8-16/h12-13,15,17H,2-11H2,1H3.
What are the key properties of N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine?
N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 277.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 79919453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).