2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol

C13H21NO4 — CID 171248766

IUPAC2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@H](N)C(C)(C)CO)c(OC)c1
InChIInChI=1S/C13H21NO4/c1-13(2,7-15)12(14)11-9(16)5-8(17-3)6-10(11)18-4/h5-6,12,15-16H,7,14H2,1-4H3/t12-/m0/s1
InChIKeyCBWAWUNPLBKURP-LBPRGKRZSA-N
MW255.31 g/mol
LogP1.43
Rot. Bonds5

About 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol (PubChem CID 171248766) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol
PubChem CID171248766
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c([C@H](N)C(C)(C)CO)c(OC)c1
InChIInChI=1S/C13H21NO4/c1-13(2,7-15)12(14)11-9(16)5-8(17-3)6-10(11)18-4/h5-6,12,15-16H,7,14H2,1-4H3/t12-/m0/s1
InChIKeyCBWAWUNPLBKURP-LBPRGKRZSA-N
XLogP1.43
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-3,5-dimethoxyphenol
CID 171312435
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
CID 171268775
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226703
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171226671
2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226651
2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
1-(2-hydroxy-4,6-dimethoxyphenyl)propane-1,2,3-triol
CID 170819085

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol?
The IUPAC name of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol (CID 171248766) is 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol?
The canonical SMILES for 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol is COc1cc(O)c([C@H](N)C(C)(C)CO)c(OC)c1.
What is the InChIKey of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol?
The InChIKey is CBWAWUNPLBKURP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,7-15)12(14)11-9(16)5-8(17-3)6-10(11)18-4/h5-6,12,15-16H,7,14H2,1-4H3/t12-/m0/s1.
What are the key properties of 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol?
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol has a molecular weight of 255.31 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 171248766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).