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

C12H19NO3 — CID 96603983

IUPAC(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol
SMILESCC[C@H](O)[C@H](N)c1cc(OC)ccc1OC
InChIInChI=1S/C12H19NO3/c1-4-10(14)12(13)9-7-8(15-2)5-6-11(9)16-3/h5-7,10,12,14H,4,13H2,1-3H3/t10-,12+/m0/s1
InChIKeyJHSHXCRJANNNPF-CMPLNLGQSA-N
MW225.29 g/mol
LogP1.47
Rot. Bonds5

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

(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol (PubChem CID 96603983) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol
PubChem CID96603983
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol
SMILESCC[C@H](O)[C@H](N)c1cc(OC)ccc1OC
InChIInChI=1S/C12H19NO3/c1-4-10(14)12(13)9-7-8(15-2)5-6-11(9)16-3/h5-7,10,12,14H,4,13H2,1-3H3/t10-,12+/m0/s1
InChIKeyJHSHXCRJANNNPF-CMPLNLGQSA-N
XLogP1.47
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethoxyphenyl)butane-1,2-diol
CID 103454612
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171266887
(1R,2S)-1-amino-1-(4-methoxy-2-methylphenyl)butan-2-ol
CID 171265166
(1R,2S)-1-amino-1-(2-methoxyphenyl)butan-2-ol
CID 96622527
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160952
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162385
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
1-(2,5-dimethoxyphenyl)-2-methylpropane-1,3-diamine
CID 116933051
3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 116942774
(1R,2S)-2-amino-1-cyclobutyl-2-(2,5-dimethoxyphenyl)ethanol
CID 171162371
2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol
CID 171267548

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol (CID 96603983) is (1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol is CC[C@H](O)[C@H](N)c1cc(OC)ccc1OC.
What is the InChIKey of (1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol?
The InChIKey is JHSHXCRJANNNPF-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-10(14)12(13)9-7-8(15-2)5-6-11(9)16-3/h5-7,10,12,14H,4,13H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol?
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol has a molecular weight of 225.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol is sourced from PubChem (CID 96603983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).