4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one

C12H17NO2 — CID 174652042

IUPAC4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one
SMILESCNC(O)(c1ccccc1)C(C)C(C)=O
InChIInChI=1S/C12H17NO2/c1-9(10(2)14)12(15,13-3)11-7-5-4-6-8-11/h4-9,13,15H,1-3H3
InChIKeyMMBOYQKFQWIDMK-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.28
Rot. Bonds4

About 4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one

4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one (PubChem CID 174652042) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one
PubChem CID174652042
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one
SMILESCNC(O)(c1ccccc1)C(C)C(C)=O
InChIInChI=1S/C12H17NO2/c1-9(10(2)14)12(15,13-3)11-7-5-4-6-8-11/h4-9,13,15H,1-3H3
InChIKeyMMBOYQKFQWIDMK-UHFFFAOYSA-N
XLogP1.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one
CID 10460440
(3S,4R)-3-amino-4-hydroxy-4-phenylpentan-2-one
CID 122674877
[(2S,3S)-3-methyl-4-oxo-2-phenylpentan-2-yl] acetate
CID 134546197
methylamino(phenyl)methanediol
CID 89244016
1-(methylamino)-1,1-diphenylpropan-2-ol
CID 139632389
(3S)-3-amino-4-methyl-4-phenylpentan-2-one
CID 138709724
[(1S)-1-hydroxy-1-phenylethyl]sulfanylformic acid
CID 163821470
4-amino-3-bromo-3-phenylpentan-2-one
CID 174845533
(2S)-3-oxo-2-(tritylamino)butanoic acid
CID 67931409
(4R,5R)-5-hydroxy-4-methyl-5-phenylhexan-3-one
CID 13299690
3-amino-2-methyl-2-phenylbutanoic acid
CID 67114284
(2R,3R)-3-(methylamino)-2-phenylbutan-2-ol
CID 89263226

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one?
The IUPAC name of 4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one (CID 174652042) is 4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one is CNC(O)(c1ccccc1)C(C)C(C)=O.
What is the InChIKey of 4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one?
The InChIKey is MMBOYQKFQWIDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(10(2)14)12(15,13-3)11-7-5-4-6-8-11/h4-9,13,15H,1-3H3.
What are the key properties of 4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one?
4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one has a molecular weight of 207.27 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one is sourced from PubChem (CID 174652042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).