N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine

C14H27N3O — CID 103034942

IUPACN-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(C)nn(CCC(C)(C)OC)c1C
InChIInChI=1S/C14H27N3O/c1-7-15-10-13-11(2)16-17(12(13)3)9-8-14(4,5)18-6/h15H,7-10H2,1-6H3
InChIKeyVAIGSCWXWXXRBP-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.42
Rot. Bonds7

About N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine

N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine (PubChem CID 103034942) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
PubChem CID103034942
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC NameN-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(C)nn(CCC(C)(C)OC)c1C
InChIInChI=1S/C14H27N3O/c1-7-15-10-13-11(2)16-17(12(13)3)9-8-14(4,5)18-6/h15H,7-10H2,1-6H3
InChIKeyVAIGSCWXWXXRBP-UHFFFAOYSA-N
XLogP2.42
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine (CID 103034942) is N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine is CCNCc1c(C)nn(CCC(C)(C)OC)c1C.
What is the InChIKey of N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine?
The InChIKey is VAIGSCWXWXXRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-7-15-10-13-11(2)16-17(12(13)3)9-8-14(4,5)18-6/h15H,7-10H2,1-6H3.
What are the key properties of N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine?
N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine has a molecular weight of 253.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 103034942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).