1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one

C19H29NO2 — CID 20821100

IUPAC1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
SMILESCC(=O)c1ccc(CC(NC(C)(C)C)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H29NO2/c1-13(21)15-10-8-14(9-11-15)12-16(20-19(5,6)7)17(22)18(2,3)4/h8-11,16,20H,12H2,1-7H3
InChIKeyIIHMKPOUYGXNOQ-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.80
Rot. Bonds5

About 1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one

1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one (PubChem CID 20821100) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
PubChem CID20821100
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
SMILESCC(=O)c1ccc(CC(NC(C)(C)C)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H29NO2/c1-13(21)15-10-8-14(9-11-15)12-16(20-19(5,6)7)17(22)18(2,3)4/h8-11,16,20H,12H2,1-7H3
InChIKeyIIHMKPOUYGXNOQ-UHFFFAOYSA-N
XLogP3.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(tert-butylamino)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 155649527
2-(tert-butylamino)-1-[4-(hydroxyamino)phenyl]-4,4-dimethylpentan-3-one;uranium
CID 58455901
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid
CID 59385300
3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
CID 145131425
(2S)-1-[4-(aminomethyl)phenyl]-4,4-dimethyl-2-(2-methylpentan-2-ylamino)pentan-3-one
CID 134590723
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione
CID 159253076
1-(4-acetylphenyl)-3,3-dimethylbutan-2-one
CID 122675580
(2R)-2-acetamido-N-(4-acetylphenyl)-3-phenylpropanamide
CID 59916110
1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one (CID 20821100) is 1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one is CC(=O)c1ccc(CC(NC(C)(C)C)C(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The InChIKey is IIHMKPOUYGXNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-13(21)15-10-8-14(9-11-15)12-16(20-19(5,6)7)17(22)18(2,3)4/h8-11,16,20H,12H2,1-7H3.
What are the key properties of 1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one has a molecular weight of 303.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 20821100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).