(1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol

C13H21NO3 — CID 96592127

IUPAC(1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol
SMILESCOc1ccc([C@H](N)[C@H](O)C(C)C)c(OC)c1
InChIInChI=1S/C13H21NO3/c1-8(2)13(15)12(14)10-6-5-9(16-3)7-11(10)17-4/h5-8,12-13,15H,14H2,1-4H3/t12-,13+/m0/s1
InChIKeyYAJUVPZAYDZQIN-QWHCGFSZSA-N
MW239.31 g/mol
LogP1.72
Rot. Bonds5

About (1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol

(1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol (PubChem CID 96592127) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol
PubChem CID96592127
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol
SMILESCOc1ccc([C@H](N)[C@H](O)C(C)C)c(OC)c1
InChIInChI=1S/C13H21NO3/c1-8(2)13(15)12(14)10-6-5-9(16-3)7-11(10)17-4/h5-8,12-13,15H,14H2,1-4H3/t12-,13+/m0/s1
InChIKeyYAJUVPZAYDZQIN-QWHCGFSZSA-N
XLogP1.72
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160952
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171271935
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol
CID 171261323
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
1-(2,4-dimethoxyphenyl)-2-methoxypropan-1-amine
CID 79616909
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
1-(2,4-dimethoxyphenyl)-2-methoxy-3,3-dimethylbutan-1-amine
CID 116724315
2,3-diamino-3-(2,4-dimethoxyphenyl)propanoic acid
CID 116942209
(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol
CID 171161039
1-(2,4-dimethoxyphenyl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 116945878
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylpentan-2-ol
CID 171266279
(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171265464

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol (CID 96592127) is (1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol is COc1ccc([C@H](N)[C@H](O)C(C)C)c(OC)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol?
The InChIKey is YAJUVPZAYDZQIN-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)13(15)12(14)10-6-5-9(16-3)7-11(10)17-4/h5-8,12-13,15H,14H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol?
(1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol has a molecular weight of 239.31 g/mol, XLogP of 1.72, 5 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-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 96592127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).