4-amino-4-phenylhexan-3-one

C12H17NO — CID 67459117

IUPAC4-amino-4-phenylhexan-3-one
SMILESCCC(=O)C(N)(CC)c1ccccc1
InChIInChI=1S/C12H17NO/c1-3-11(14)12(13,4-2)10-8-6-5-7-9-10/h5-9H,3-4,13H2,1-2H3
InChIKeyYRUUOXIMDQKAIS-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.23
Rot. Bonds4

About 4-amino-4-phenylhexan-3-one

4-amino-4-phenylhexan-3-one (PubChem CID 67459117) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-amino-4-phenylhexan-3-one.

Molecular Properties

Compound Name4-amino-4-phenylhexan-3-one
PubChem CID67459117
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-amino-4-phenylhexan-3-one
SMILESCCC(=O)C(N)(CC)c1ccccc1
InChIInChI=1S/C12H17NO/c1-3-11(14)12(13,4-2)10-8-6-5-7-9-10/h5-9H,3-4,13H2,1-2H3
InChIKeyYRUUOXIMDQKAIS-UHFFFAOYSA-N
XLogP2.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-4-phenylhexan-3-one
CID 63083231
(1-amino-2-oxo-1-phenylbutyl) hypochlorite
CID 151805316
2,2-diphenylpentan-3-one
CID 70793023
1,1-dihydroxy-1-phenylbutan-2-one
CID 162740160
benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate
CID 174345690
5-hydroxy-4,5-dimethyl-4-phenylheptan-3-one
CID 145233925
5-ethyl-5-hydroxy-4-methyl-4-phenylheptan-3-one
CID 145233914
(2R)-2-amino-2-(4-methylphenyl)butanoic acid
CID 7046915
(2R)-1-hydroxy-2-methyl-2-phenylpentan-3-one
CID 101403805
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
2-amino-2-phenyl-3-sulfanylpropanoic acid
CID 22619315
2-amino-2-(3-methylphenyl)butanoic acid
CID 83698226

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-phenylhexan-3-one?
The IUPAC name of 4-amino-4-phenylhexan-3-one (CID 67459117) is 4-amino-4-phenylhexan-3-one.
What is the SMILES notation for 4-amino-4-phenylhexan-3-one?
The canonical SMILES for 4-amino-4-phenylhexan-3-one is CCC(=O)C(N)(CC)c1ccccc1.
What is the InChIKey of 4-amino-4-phenylhexan-3-one?
The InChIKey is YRUUOXIMDQKAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-11(14)12(13,4-2)10-8-6-5-7-9-10/h5-9H,3-4,13H2,1-2H3.
What are the key properties of 4-amino-4-phenylhexan-3-one?
4-amino-4-phenylhexan-3-one has a molecular weight of 191.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-phenylhexan-3-one is sourced from PubChem (CID 67459117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).