3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine

C15H27N3O — CID 83094104

IUPAC3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
SMILESCOCCNCC(C)=Cc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C15H27N3O/c1-12(10-16-7-8-19-6)9-13-11-18(5)17-14(13)15(2,3)4/h9,11,16H,7-8,10H2,1-6H3
InChIKeyNLJDOQRXTZKPGS-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.36
Rot. Bonds6

About 3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine

3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine (PubChem CID 83094104) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
PubChem CID83094104
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
SMILESCOCCNCC(C)=Cc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C15H27N3O/c1-12(10-16-7-8-19-6)9-13-11-18(5)17-14(13)15(2,3)4/h9,11,16H,7-8,10H2,1-6H3
InChIKeyNLJDOQRXTZKPGS-UHFFFAOYSA-N
XLogP2.36
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
The IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine (CID 83094104) is 3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine.
What is the SMILES notation for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
The canonical SMILES for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine is COCCNCC(C)=Cc1cn(C)nc1C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
The InChIKey is NLJDOQRXTZKPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-12(10-16-7-8-19-6)9-13-11-18(5)17-14(13)15(2,3)4/h9,11,16H,7-8,10H2,1-6H3.
What are the key properties of 3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine has a molecular weight of 265.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine is sourced from PubChem (CID 83094104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).