3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride

C12H27Cl2N3O — CID 120502801

IUPAC3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(C(C)C)CC1.Cl.Cl
InChIInChI=1S/C12H25N3O.2ClH/c1-9(2)14-5-7-15(8-6-14)12(16)10(3)11(4)13;;/h9-11H,5-8,13H2,1-4H3;2*1H
InChIKeyIFSYBLUOHMTAFS-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.37
Rot. Bonds3

About 3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride

3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride (PubChem CID 120502801) has the molecular formula C12H27Cl2N3O and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
PubChem CID120502801
Molecular FormulaC12H27Cl2N3O
Molecular Weight300.27 g/mol
Exact Mass299.15
IUPAC Name3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(C(C)C)CC1.Cl.Cl
InChIInChI=1S/C12H25N3O.2ClH/c1-9(2)14-5-7-15(8-6-14)12(16)10(3)11(4)13;;/h9-11H,5-8,13H2,1-4H3;2*1H
InChIKeyIFSYBLUOHMTAFS-UHFFFAOYSA-N
XLogP1.37
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 176724089
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 120502700
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
2-hydroxy-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 134435805
3-amino-2-methoxy-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 106111361
3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502642
2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 43585221
3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 120503693
3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502799
3-amino-1-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-methylbutan-1-one
CID 120503691
1-(aziridin-1-yl)-2,3-dimethylbutan-1-one
CID 126991389
4-amino-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;dihydrochloride
CID 120564498

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride (CID 120502801) is 3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride is CC(N)C(C)C(=O)N1CCN(C(C)C)CC1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The InChIKey is IFSYBLUOHMTAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O.2ClH/c1-9(2)14-5-7-15(8-6-14)12(16)10(3)11(4)13;;/h9-11H,5-8,13H2,1-4H3;2*1H.
What are the key properties of 3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride has a molecular weight of 300.27 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 120502801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).