1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one

C19H31NO3 — CID 71155688

IUPAC1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one
SMILESCCC(C)(C)NC(Cc1ccc(O)c(O)c1)C(=O)C(C)(C)CC
InChIInChI=1S/C19H31NO3/c1-7-18(3,4)17(23)14(20-19(5,6)8-2)11-13-9-10-15(21)16(22)12-13/h9-10,12,14,20-22H,7-8,11H2,1-6H3
InChIKeyOKQVFUVIHWUMIQ-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.79
Rot. Bonds8

About 1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one

1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one (PubChem CID 71155688) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one
PubChem CID71155688
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one
SMILESCCC(C)(C)NC(Cc1ccc(O)c(O)c1)C(=O)C(C)(C)CC
InChIInChI=1S/C19H31NO3/c1-7-18(3,4)17(23)14(20-19(5,6)8-2)11-13-9-10-15(21)16(22)12-13/h9-10,12,14,20-22H,7-8,11H2,1-6H3
InChIKeyOKQVFUVIHWUMIQ-UHFFFAOYSA-N
XLogP3.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one
CID 138496335
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one
CID 160509482
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid
CID 161196928
3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane
CID 142261383
(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 63689156
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
CID 143522252
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
CID 103018424
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one (CID 71155688) is 1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one is CCC(C)(C)NC(Cc1ccc(O)c(O)c1)C(=O)C(C)(C)CC.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one?
The InChIKey is OKQVFUVIHWUMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-7-18(3,4)17(23)14(20-19(5,6)8-2)11-13-9-10-15(21)16(22)12-13/h9-10,12,14,20-22H,7-8,11H2,1-6H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one?
1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one has a molecular weight of 321.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one is sourced from PubChem (CID 71155688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).