1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine

C16H27N3O2 — CID 102804139

IUPAC1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
SMILESCNC(c1cn(C)nc1C)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H27N3O2/c1-12-14(11-19(3)18-12)15(17-2)13-4-7-21-16(10-13)5-8-20-9-6-16/h11,13,15,17H,4-10H2,1-3H3
InChIKeyILHOIEPECCXPNP-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.96
Rot. Bonds3

About 1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine

1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine (PubChem CID 102804139) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
PubChem CID102804139
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
SMILESCNC(c1cn(C)nc1C)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H27N3O2/c1-12-14(11-19(3)18-12)15(17-2)13-4-7-21-16(10-13)5-8-20-9-6-16/h11,13,15,17H,4-10H2,1-3H3
InChIKeyILHOIEPECCXPNP-UHFFFAOYSA-N
XLogP1.96
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-dimethylpyrazol-4-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanamine
CID 102804203
1-cyclopropyl-1-(1,3-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 83683542
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 104790003
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 105012049
1-(2,6-dimethyl-3-pyridinyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105170298
1,9-dioxaspiro[5.5]undecan-4-yl-(3-ethyl-1-methylpyrazol-4-yl)methanol
CID 115990440
N-methyl-1-(1-methylpyrazol-4-yl)-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79911590
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methyl-1-(4-methylthiadiazol-5-yl)methanamine
CID 105170316
1-(5-bromothiophen-3-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
CID 105167581
1-(3-chlorothiophen-2-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine
CID 105012018
1-(3-bromo-2-methylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105017007
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N,2,3-trimethylbutan-1-amine
CID 105012068

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine (CID 102804139) is 1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine is CNC(c1cn(C)nc1C)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
The InChIKey is ILHOIEPECCXPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12-14(11-19(3)18-12)15(17-2)13-4-7-21-16(10-13)5-8-20-9-6-16/h11,13,15,17H,4-10H2,1-3H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine?
1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine has a molecular weight of 293.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylmethanamine is sourced from PubChem (CID 102804139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).