3-amino-1-(2-methylpiperazin-1-yl)butan-1-one

C9H19N3O — CID 128919979

IUPAC3-amino-1-(2-methylpiperazin-1-yl)butan-1-one
SMILESCC(N)CC(=O)N1CCNCC1C
InChIInChI=1S/C9H19N3O/c1-7(10)5-9(13)12-4-3-11-6-8(12)2/h7-8,11H,3-6,10H2,1-2H3
InChIKeyVWKAJLNUTFOVSO-UHFFFAOYSA-N
MW185.27 g/mol
LogP-0.46
Rot. Bonds2

About 3-amino-1-(2-methylpiperazin-1-yl)butan-1-one

3-amino-1-(2-methylpiperazin-1-yl)butan-1-one (PubChem CID 128919979) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-amino-1-(2-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(2-methylpiperazin-1-yl)butan-1-one
PubChem CID128919979
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name3-amino-1-(2-methylpiperazin-1-yl)butan-1-one
SMILESCC(N)CC(=O)N1CCNCC1C
InChIInChI=1S/C9H19N3O/c1-7(10)5-9(13)12-4-3-11-6-8(12)2/h7-8,11H,3-6,10H2,1-2H3
InChIKeyVWKAJLNUTFOVSO-UHFFFAOYSA-N
XLogP-0.46
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119473625
2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128920292
(2S)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128923025
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
3-amino-1-(2-methylpiperazin-1-yl)-3-phenylpropan-1-one;dihydrochloride
CID 122151289
1-(2-methylpiperazin-1-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 119470224
[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl] acetate
CID 146597799
(3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124570764
(2S)-2-methylpiperazine-1-carboxamide
CID 66855874
2-(dimethylamino)-1-(2-methylpiperazin-1-yl)ethanone
CID 79001882
(2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride
CID 130757949
3-(4-fluorophenyl)sulfonyl-1-(2-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119470739

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3-amino-1-(2-methylpiperazin-1-yl)butan-1-one (CID 128919979) is 3-amino-1-(2-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3-amino-1-(2-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3-amino-1-(2-methylpiperazin-1-yl)butan-1-one is CC(N)CC(=O)N1CCNCC1C.
What is the InChIKey of 3-amino-1-(2-methylpiperazin-1-yl)butan-1-one?
The InChIKey is VWKAJLNUTFOVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O/c1-7(10)5-9(13)12-4-3-11-6-8(12)2/h7-8,11H,3-6,10H2,1-2H3.
What are the key properties of 3-amino-1-(2-methylpiperazin-1-yl)butan-1-one?
3-amino-1-(2-methylpiperazin-1-yl)butan-1-one has a molecular weight of 185.27 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 128919979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).