2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol

C13H21NO3 — CID 171267542

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol
SMILESCOc1ccc(O)c([C@H](N)[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C13H21NO3/c1-13(2,3)12(16)11(14)9-7-8(17-4)5-6-10(9)15/h5-7,11-12,15-16H,14H2,1-4H3/t11-,12-/m0/s1
InChIKeyNSNAJQMNMYKSNG-RYUDHWBXSA-N
MW239.31 g/mol
LogP1.81
Rot. Bonds3

About 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol

2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol (PubChem CID 171267542) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol
PubChem CID171267542
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol
SMILESCOc1ccc(O)c([C@H](N)[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C13H21NO3/c1-13(2,3)12(16)11(14)9-7-8(17-4)5-6-10(9)15/h5-7,11-12,15-16H,14H2,1-4H3/t11-,12-/m0/s1
InChIKeyNSNAJQMNMYKSNG-RYUDHWBXSA-N
XLogP1.81
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162385
(1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171161491
2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methoxyphenol
CID 130691846
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methoxyphenol;hydrochloride
CID 171267529
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methoxyphenol
CID 130612678
(2-hydroxy-5-methoxyphenyl)methanediol
CID 69473075
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol
CID 171261862
2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol
CID 171267548
2-[(1R,2S)-2-amino-1-hydroxypropyl]-4-methoxyphenol
CID 130898802
2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride
CID 171312960
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol
CID 171267534
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
CID 171261853

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol (CID 171267542) is 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol is COc1ccc(O)c([C@H](N)[C@H](O)C(C)(C)C)c1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol?
The InChIKey is NSNAJQMNMYKSNG-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)12(16)11(14)9-7-8(17-4)5-6-10(9)15/h5-7,11-12,15-16H,14H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol?
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol has a molecular weight of 239.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol is sourced from PubChem (CID 171267542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).