2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol

C12H19NO — CID 130666373

IUPAC2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol
SMILESCC[C@](C)(N)c1cc(C)cc(C)c1O
InChIInChI=1S/C12H19NO/c1-5-12(4,13)10-7-8(2)6-9(3)11(10)14/h6-7,14H,5,13H2,1-4H3/t12-/m0/s1
InChIKeyWCBHQBYFNKQDDL-LBPRGKRZSA-N
MW193.29 g/mol
LogP2.59
Rot. Bonds2

About 2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol

2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol (PubChem CID 130666373) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol
PubChem CID130666373
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol
SMILESCC[C@](C)(N)c1cc(C)cc(C)c1O
InChIInChI=1S/C12H19NO/c1-5-12(4,13)10-7-8(2)6-9(3)11(10)14/h6-7,14H,5,13H2,1-4H3/t12-/m0/s1
InChIKeyWCBHQBYFNKQDDL-LBPRGKRZSA-N
XLogP2.59
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-amino-1-hydroxypropan-2-yl]-4,6-dimethylphenol
CID 131196188
2-tert-butyl-4,6-dimethylphenol
CID 87814182
(2R)-2-amino-2-(2-hydroxy-3,5-dimethylphenyl)propanenitrile
CID 130778686
2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol
CID 161122841
2-amino-6-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-methylphenol
CID 55262663
2-(2-aminobutan-2-yl)-6-bromo-4-fluorophenol
CID 130134190
2-(2-fluoro-5-methylphenyl)butan-2-amine
CID 62791444
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,6-dimethylphenol
CID 118535872
4-[(2R)-2-aminobutan-2-yl]-2-methylphenol
CID 131037914
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
2-[2-(2-hydroxy-3,5-dimethylphenyl)-2,4-dimethylheptan-3-yl]-4,6-dimethylphenol
CID 139602792
2-[2-(2-fluoro-6-methylphenyl)phosphanylbutan-2-yl]-4,6-dimethylphenol
CID 71040213

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol?
The IUPAC name of 2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol (CID 130666373) is 2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol?
The canonical SMILES for 2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol is CC[C@](C)(N)c1cc(C)cc(C)c1O.
What is the InChIKey of 2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol?
The InChIKey is WCBHQBYFNKQDDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-12(4,13)10-7-8(2)6-9(3)11(10)14/h6-7,14H,5,13H2,1-4H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol?
2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol has a molecular weight of 193.29 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-aminobutan-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 130666373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).