3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride

C8H16ClNO2 — CID 53444496

IUPAC3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride
SMILESCC(=O)CNC(C)(C)C(C)=O.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-6(10)5-9-8(3,4)7(2)11;/h9H,5H2,1-4H3;1H
InChIKeyGRECNORWPWTEQY-UHFFFAOYSA-N
MW193.67 g/mol
LogP0.95
Rot. Bonds4

About 3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride

3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride (PubChem CID 53444496) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is 3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride
PubChem CID53444496
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Name3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride
SMILESCC(=O)CNC(C)(C)C(C)=O.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-6(10)5-9-8(3,4)7(2)11;/h9H,5H2,1-4H3;1H
InChIKeyGRECNORWPWTEQY-UHFFFAOYSA-N
XLogP0.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Sbb002883
CID 1415652
2-Butanone, 3-(N-isopropyl-N-methyl)amino-3-methyl-, hydrochloride
CID 46419
3-(Tert-butylamino)butan-2-one
CID 3104922
1-(Tert-butylamino)propan-2-one
CID 5200368
1-(Tert-butylamino)butan-2-one
CID 1415656
1-(Tert-butylamino)-3-methylbutan-2-one
CID 10419431
3-Methyl-1-(propan-2-ylamino)butan-2-one
CID 11819174
3-Methyl-3-(methylamino)butan-2-one
CID 12412849
3-Methyl-3-[(2-oxopropyl)amino]butan-2-one
CID 575017
(3R)-3-(tert-butylamino)butan-2-one
CID 815657
(3S)-3-(tert-butylamino)butan-2-one
CID 815659
3-Methyl-3-[3-[(2-methyl-3-oxobutan-2-yl)amino]propylamino]butan-2-one
CID 11096801

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride?
The IUPAC name of 3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride (CID 53444496) is 3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride.
What is the SMILES notation for 3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride?
The canonical SMILES for 3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride is CC(=O)CNC(C)(C)C(C)=O.Cl.
What is the InChIKey of 3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride?
The InChIKey is GRECNORWPWTEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.ClH/c1-6(10)5-9-8(3,4)7(2)11;/h9H,5H2,1-4H3;1H.
What are the key properties of 3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride?
3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride has a molecular weight of 193.67 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-oxopropylamino)butan-2-one;hydrochloride is sourced from PubChem (CID 53444496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).