3-amino-3-hydroxy-1-phenylbutan-1-one

C10H13NO2 — CID 141444107

IUPAC3-amino-3-hydroxy-1-phenylbutan-1-one
SMILESCC(N)(O)CC(=O)c1ccccc1
InChIInChI=1S/C10H13NO2/c1-10(11,13)7-9(12)8-5-3-2-4-6-8/h2-6,13H,7,11H2,1H3
InChIKeyWSVPJJQEXLGBEA-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.93
Rot. Bonds3

About 3-amino-3-hydroxy-1-phenylbutan-1-one

3-amino-3-hydroxy-1-phenylbutan-1-one (PubChem CID 141444107) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-amino-3-hydroxy-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-amino-3-hydroxy-1-phenylbutan-1-one
PubChem CID141444107
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-amino-3-hydroxy-1-phenylbutan-1-one
SMILESCC(N)(O)CC(=O)c1ccccc1
InChIInChI=1S/C10H13NO2/c1-10(11,13)7-9(12)8-5-3-2-4-6-8/h2-6,13H,7,11H2,1H3
InChIKeyWSVPJJQEXLGBEA-UHFFFAOYSA-N
XLogP0.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.93
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

4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one
CID 20642468
3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one
CID 101174071
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
2-hydroxy-1-phenylethanone;2-methylpropane-1,2-diamine
CID 159852877
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590
4-hydroxy-1,4-diphenylpentan-1-one
CID 10634707
4-amino-4-methylpentan-2-one;benzoic acid
CID 174476286
phenacyl (3R)-3-hydroxy-3-methylpentanoate
CID 14663335
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hydroxy-1-phenylbutan-1-one?
The IUPAC name of 3-amino-3-hydroxy-1-phenylbutan-1-one (CID 141444107) is 3-amino-3-hydroxy-1-phenylbutan-1-one.
What is the SMILES notation for 3-amino-3-hydroxy-1-phenylbutan-1-one?
The canonical SMILES for 3-amino-3-hydroxy-1-phenylbutan-1-one is CC(N)(O)CC(=O)c1ccccc1.
What is the InChIKey of 3-amino-3-hydroxy-1-phenylbutan-1-one?
The InChIKey is WSVPJJQEXLGBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-10(11,13)7-9(12)8-5-3-2-4-6-8/h2-6,13H,7,11H2,1H3.
What are the key properties of 3-amino-3-hydroxy-1-phenylbutan-1-one?
3-amino-3-hydroxy-1-phenylbutan-1-one has a molecular weight of 179.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxy-1-phenylbutan-1-one is sourced from PubChem (CID 141444107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).