2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol

C12H24N2O — CID 144817318

IUPAC2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol
SMILESC=C(N1CCN(C)C(C)(C)C1)C(C)(C)O
InChIInChI=1S/C12H24N2O/c1-10(12(4,5)15)14-8-7-13(6)11(2,3)9-14/h15H,1,7-9H2,2-6H3
InChIKeyMFKKTTHFHOHCHC-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.30
Rot. Bonds2

About 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol

2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol (PubChem CID 144817318) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol
PubChem CID144817318
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol
SMILESC=C(N1CCN(C)C(C)(C)C1)C(C)(C)O
InChIInChI=1S/C12H24N2O/c1-10(12(4,5)15)14-8-7-13(6)11(2,3)9-14/h15H,1,7-9H2,2-6H3
InChIKeyMFKKTTHFHOHCHC-UHFFFAOYSA-N
XLogP1.30
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol?
The IUPAC name of 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol (CID 144817318) is 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol.
What is the SMILES notation for 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol?
The canonical SMILES for 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol is C=C(N1CCN(C)C(C)(C)C1)C(C)(C)O.
What is the InChIKey of 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol?
The InChIKey is MFKKTTHFHOHCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-10(12(4,5)15)14-8-7-13(6)11(2,3)9-14/h15H,1,7-9H2,2-6H3.
What are the key properties of 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol?
2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol has a molecular weight of 212.34 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)but-3-en-2-ol is sourced from PubChem (CID 144817318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).