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

C8H13N3O — CID 116551768

IUPAC3-amino-1-(1-methylimidazol-2-yl)butan-2-one
SMILESCC(N)C(=O)Cc1nccn1C
InChIInChI=1S/C8H13N3O/c1-6(9)7(12)5-8-10-3-4-11(8)2/h3-4,6H,5,9H2,1-2H3
InChIKeyJHFFWEYHZIKIFF-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.12
Rot. Bonds3

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

3-amino-1-(1-methylimidazol-2-yl)butan-2-one (PubChem CID 116551768) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-amino-1-(1-methylimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-1-(1-methylimidazol-2-yl)butan-2-one
PubChem CID116551768
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-amino-1-(1-methylimidazol-2-yl)butan-2-one
SMILESCC(N)C(=O)Cc1nccn1C
InChIInChI=1S/C8H13N3O/c1-6(9)7(12)5-8-10-3-4-11(8)2/h3-4,6H,5,9H2,1-2H3
InChIKeyJHFFWEYHZIKIFF-UHFFFAOYSA-N
XLogP-0.12
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 116549035
3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one
CID 116594114
3-amino-1-(1-methylimidazol-2-yl)-5-methylsulfonylpentan-2-one
CID 116552034
1-(1-methylimidazol-2-yl)-3-propan-2-ylsulfanylpropan-2-one
CID 79743827
3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116551792
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
7-amino-5-methyl-1-(1-methylimidazol-2-yl)heptan-2-one
CID 116581679
(2R)-2-amino-3-methyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 79013544
(NZ)-N-[3-methyl-1-(1-methylimidazol-2-yl)butan-2-ylidene]hydroxylamine
CID 171986172
hydron;2-(1-methylimidazol-2-yl)acetic acid;hexafluorophosphate
CID 174920085
(2R)-2-amino-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 120872894
methyl 2-methyl-3-[(1-methylimidazol-2-yl)methylamino]propanoate
CID 63295782

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1-methylimidazol-2-yl)butan-2-one?
The IUPAC name of 3-amino-1-(1-methylimidazol-2-yl)butan-2-one (CID 116551768) is 3-amino-1-(1-methylimidazol-2-yl)butan-2-one.
What is the SMILES notation for 3-amino-1-(1-methylimidazol-2-yl)butan-2-one?
The canonical SMILES for 3-amino-1-(1-methylimidazol-2-yl)butan-2-one is CC(N)C(=O)Cc1nccn1C.
What is the InChIKey of 3-amino-1-(1-methylimidazol-2-yl)butan-2-one?
The InChIKey is JHFFWEYHZIKIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6(9)7(12)5-8-10-3-4-11(8)2/h3-4,6H,5,9H2,1-2H3.
What are the key properties of 3-amino-1-(1-methylimidazol-2-yl)butan-2-one?
3-amino-1-(1-methylimidazol-2-yl)butan-2-one has a molecular weight of 167.21 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1-methylimidazol-2-yl)butan-2-one is sourced from PubChem (CID 116551768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).