3-anilino-3-methyl-4-phenylbutan-2-one

C17H19NO — CID 131859757

IUPAC3-anilino-3-methyl-4-phenylbutan-2-one
SMILESCC(=O)C(C)(Cc1ccccc1)Nc1ccccc1
InChIInChI=1S/C17H19NO/c1-14(19)17(2,13-15-9-5-3-6-10-15)18-16-11-7-4-8-12-16/h3-12,18H,13H2,1-2H3
InChIKeyUOFCHBJTYROKFQ-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.69
Rot. Bonds5

About 3-anilino-3-methyl-4-phenylbutan-2-one

3-anilino-3-methyl-4-phenylbutan-2-one (PubChem CID 131859757) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-anilino-3-methyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-anilino-3-methyl-4-phenylbutan-2-one
PubChem CID131859757
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name3-anilino-3-methyl-4-phenylbutan-2-one
SMILESCC(=O)C(C)(Cc1ccccc1)Nc1ccccc1
InChIInChI=1S/C17H19NO/c1-14(19)17(2,13-15-9-5-3-6-10-15)18-16-11-7-4-8-12-16/h3-12,18H,13H2,1-2H3
InChIKeyUOFCHBJTYROKFQ-UHFFFAOYSA-N
XLogP3.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 55151227
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CID 71564937
2-anilino-2-methylpentanoic acid
CID 60992039
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
(2S)-2-methyl-2-(methylamino)-3-phenylpropanoic acid;hydrochloride
CID 66988599
2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid
CID 79044451
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
3-acetyl-3-benzylheptane-2,4,6-trione
CID 174872595
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739

Frequently Asked Questions

What is the IUPAC name of 3-anilino-3-methyl-4-phenylbutan-2-one?
The IUPAC name of 3-anilino-3-methyl-4-phenylbutan-2-one (CID 131859757) is 3-anilino-3-methyl-4-phenylbutan-2-one.
What is the SMILES notation for 3-anilino-3-methyl-4-phenylbutan-2-one?
The canonical SMILES for 3-anilino-3-methyl-4-phenylbutan-2-one is CC(=O)C(C)(Cc1ccccc1)Nc1ccccc1.
What is the InChIKey of 3-anilino-3-methyl-4-phenylbutan-2-one?
The InChIKey is UOFCHBJTYROKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-14(19)17(2,13-15-9-5-3-6-10-15)18-16-11-7-4-8-12-16/h3-12,18H,13H2,1-2H3.
What are the key properties of 3-anilino-3-methyl-4-phenylbutan-2-one?
3-anilino-3-methyl-4-phenylbutan-2-one has a molecular weight of 253.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-3-methyl-4-phenylbutan-2-one is sourced from PubChem (CID 131859757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).