2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine

C15H27N3 — CID 103014875

IUPAC2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCc1cnn(C)c1)CNCC(C)C
InChIInChI=1S/C15H27N3/c1-6-15(4,12-16-9-13(2)3)8-7-14-10-17-18(5)11-14/h6,10-11,13,16H,1,7-9,12H2,2-5H3
InChIKeyYWTPUOOTDLTVMK-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.79
Rot. Bonds8

About 2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine

2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine (PubChem CID 103014875) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine.

Molecular Properties

Compound Name2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine
PubChem CID103014875
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCc1cnn(C)c1)CNCC(C)C
InChIInChI=1S/C15H27N3/c1-6-15(4,12-16-9-13(2)3)8-7-14-10-17-18(5)11-14/h6,10-11,13,16H,1,7-9,12H2,2-5H3
InChIKeyYWTPUOOTDLTVMK-UHFFFAOYSA-N
XLogP2.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine?
The IUPAC name of 2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine (CID 103014875) is 2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine.
What is the SMILES notation for 2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine?
The canonical SMILES for 2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine is C=CC(C)(CCc1cnn(C)c1)CNCC(C)C.
What is the InChIKey of 2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine?
The InChIKey is YWTPUOOTDLTVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-6-15(4,12-16-9-13(2)3)8-7-14-10-17-18(5)11-14/h6,10-11,13,16H,1,7-9,12H2,2-5H3.
What are the key properties of 2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine?
2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine has a molecular weight of 249.40 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpropyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-en-1-amine is sourced from PubChem (CID 103014875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).