[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride

C12H18ClNO — CID 11470196

IUPAC[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride
SMILESCC(C)(C)[C@H]([NH3+])C(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C12H17NO.ClH/c1-12(2,3)11(13)10(14)9-7-5-4-6-8-9;/h4-8,11H,13H2,1-3H3;1H/t11-;/m1./s1
InChIKeyNBIFZBHKUBXRLD-RFVHGSKJSA-N
MW227.74 g/mol
LogP-1.47
Rot. Bonds2

About [(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride

[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride (PubChem CID 11470196) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride
PubChem CID11470196
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride
SMILESCC(C)(C)[C@H]([NH3+])C(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C12H17NO.ClH/c1-12(2,3)11(13)10(14)9-7-5-4-6-8-9;/h4-8,11H,13H2,1-3H3;1H/t11-;/m1./s1
InChIKeyNBIFZBHKUBXRLD-RFVHGSKJSA-N
XLogP-1.47
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-benzoyl-3,3-dimethylbutanoic acid
CID 19596612
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589
(3-acetyloxy-1-oxo-1-phenylpropan-2-yl)azanium chloride
CID 87566097
(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride
CID 85291295
2-methyl-2-[(2-methyl-1-oxo-1-phenylpropan-2-yl)diazenyl]-1-phenylpropan-1-one
CID 12576841
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
CID 158594816
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
tert-butyl benzoate
CID 135038599
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
ethane;1-phenylethanone;propan-2-one
CID 91456675

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride?
The IUPAC name of [(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride (CID 11470196) is [(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride is CC(C)(C)[C@H]([NH3+])C(=O)c1ccccc1.[Cl-].
What is the InChIKey of [(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride?
The InChIKey is NBIFZBHKUBXRLD-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H17NO.ClH/c1-12(2,3)11(13)10(14)9-7-5-4-6-8-9;/h4-8,11H,13H2,1-3H3;1H/t11-;/m1./s1.
What are the key properties of [(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride?
[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride has a molecular weight of 227.74 g/mol, XLogP of -1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]azanium chloride is sourced from PubChem (CID 11470196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).