(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol

C14H23NO3 — CID 171162385

IUPAC(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
SMILESCOc1ccc(OC)c([C@H](N)[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C14H23NO3/c1-14(2,3)13(16)12(15)10-8-9(17-4)6-7-11(10)18-5/h6-8,12-13,16H,15H2,1-5H3/t12-,13-/m0/s1
InChIKeyXLORMQGKMGLYQZ-STQMWFEESA-N
MW253.34 g/mol
LogP2.11
Rot. Bonds4

About (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol

(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol (PubChem CID 171162385) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
PubChem CID171162385
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
SMILESCOc1ccc(OC)c([C@H](N)[C@H](O)C(C)(C)C)c1
InChIInChI=1S/C14H23NO3/c1-14(2,3)13(16)12(15)10-8-9(17-4)6-7-11(10)18-5/h6-8,12-13,16H,15H2,1-5H3/t12-,13-/m0/s1
InChIKeyXLORMQGKMGLYQZ-STQMWFEESA-N
XLogP2.11
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-methoxyphenol
CID 171267542
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171271304
(1S,2R)-1-amino-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171161491
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160952
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262534
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
(1R,2S)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171160797
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171162228
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol
CID 96603983
(2S,3S)-3-amino-1,1,1-trifluoro-3-[2-methoxy-5-(trifluoromethoxy)phenyl]propan-2-ol
CID 171269353
(1R,2S)-2-amino-1-cyclobutyl-2-(2,5-dimethoxyphenyl)ethanol
CID 171162371

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol (CID 171162385) is (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol is COc1ccc(OC)c([C@H](N)[C@H](O)C(C)(C)C)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol?
The InChIKey is XLORMQGKMGLYQZ-STQMWFEESA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)13(16)12(15)10-8-9(17-4)6-7-11(10)18-5/h6-8,12-13,16H,15H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol?
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol has a molecular weight of 253.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 171162385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).