3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one

C12H25N3O — CID 60963917

IUPAC3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
SMILESCC(C)CCN1CCN(C(=O)CCN)CC1
InChIInChI=1S/C12H25N3O/c1-11(2)4-6-14-7-9-15(10-8-14)12(16)3-5-13/h11H,3-10,13H2,1-2H3
InChIKeyIHGTVJMOQGCEIT-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.53
Rot. Bonds5

About 3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one

3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one (PubChem CID 60963917) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
PubChem CID60963917
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
SMILESCC(C)CCN1CCN(C(=O)CCN)CC1
InChIInChI=1S/C12H25N3O/c1-11(2)4-6-14-7-9-15(10-8-14)12(16)3-5-13/h11H,3-10,13H2,1-2H3
InChIKeyIHGTVJMOQGCEIT-UHFFFAOYSA-N
XLogP0.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60808366
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
3-amino-1-(aziridin-1-yl)propan-1-one
CID 87106938
[2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 163778051
3-(aminomethyl)-1-[4-(3-methylbutyl)piperazin-1-yl]pentan-1-one
CID 81087569
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
3-amino-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 2756459
2-(1-aminocyclobutyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 79854884
5,9,13,17-tetramethyl-1-[4-(3-methylbutyl)piperazin-1-yl]octadeca-4,8,12,16-tetraen-1-one
CID 70472954
1-[4-(4-aminobutyl)piperazin-1-yl]-3-methylbutan-1-one
CID 43251848
2-amino-2-methyl-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 61265445

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one (CID 60963917) is 3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one is CC(C)CCN1CCN(C(=O)CCN)CC1.
What is the InChIKey of 3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one?
The InChIKey is IHGTVJMOQGCEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-11(2)4-6-14-7-9-15(10-8-14)12(16)3-5-13/h11H,3-10,13H2,1-2H3.
What are the key properties of 3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one?
3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 60963917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).