4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol

C13H21NO2 — CID 131404150

IUPAC4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol
SMILESCc1cc([C@H](N)[C@H](O)C(C)C)cc(C)c1O
InChIInChI=1S/C13H21NO2/c1-7(2)12(15)11(14)10-5-8(3)13(16)9(4)6-10/h5-7,11-12,15-16H,14H2,1-4H3/t11-,12+/m0/s1
InChIKeyWBLWEZMZGFCGFY-NWDGAFQWSA-N
MW223.32 g/mol
LogP2.03
Rot. Bonds3

About 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol

4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol (PubChem CID 131404150) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol
PubChem CID131404150
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol
SMILESCc1cc([C@H](N)[C@H](O)C(C)C)cc(C)c1O
InChIInChI=1S/C13H21NO2/c1-7(2)12(15)11(14)10-5-8(3)13(16)9(4)6-10/h5-7,11-12,15-16H,14H2,1-4H3/t11-,12+/m0/s1
InChIKeyWBLWEZMZGFCGFY-NWDGAFQWSA-N
XLogP2.03
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol
CID 171268127
(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-methylbutan-2-ol;hydrochloride
CID 171267408
4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol
CID 130606712
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-ditert-butylphenol;hydrochloride
CID 171162052
4-(1-hydroxy-2-methylpropyl)-2,6-dimethylphenol
CID 145140633
(1S,2R)-1-amino-1-(3,5-dibromophenyl)-3-methylbutan-2-ol
CID 171270900
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]phenol
CID 130975039
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-dimethylphenol;hydrochloride
CID 171241360
4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride
CID 171262455
(1R,2S)-1-amino-3-methyl-1-(4-propan-2-ylphenyl)butan-2-ol
CID 171160973
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-nitrobenzene-1,2-diol
CID 171266904
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-dimethylphenol;hydrochloride
CID 171262445

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol (CID 131404150) is 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol is Cc1cc([C@H](N)[C@H](O)C(C)C)cc(C)c1O.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol?
The InChIKey is WBLWEZMZGFCGFY-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H21NO2/c1-7(2)12(15)11(14)10-5-8(3)13(16)9(4)6-10/h5-7,11-12,15-16H,14H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol?
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol has a molecular weight of 223.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-dimethylphenol is sourced from PubChem (CID 131404150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).