4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol

C12H19NO4 — CID 171268735

IUPAC4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol
SMILESCC[C@@H](O)[C@@H](N)c1c(OC)cc(O)cc1OC
InChIInChI=1S/C12H19NO4/c1-4-8(15)12(13)11-9(16-2)5-7(14)6-10(11)17-3/h5-6,8,12,14-15H,4,13H2,1-3H3/t8-,12-/m1/s1
InChIKeySAKNQTCZKDLJMT-PRHODGIISA-N
MW241.29 g/mol
LogP1.18
Rot. Bonds5

About 4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol

4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol (PubChem CID 171268735) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol
PubChem CID171268735
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol
SMILESCC[C@@H](O)[C@@H](N)c1c(OC)cc(O)cc1OC
InChIInChI=1S/C12H19NO4/c1-4-8(15)12(13)11-9(16-2)5-7(14)6-10(11)17-3/h5-6,8,12,14-15H,4,13H2,1-3H3/t8-,12-/m1/s1
InChIKeySAKNQTCZKDLJMT-PRHODGIISA-N
XLogP1.18
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol
CID 171263078
4-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263081
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171268752
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol
CID 171267082
4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263085
4-[(1S)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171202373
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248752
4-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202404
4-[(1S)-1-aminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221934
(1R,2S)-1-amino-1-(4-fluoro-2-methoxyphenyl)butan-2-ol
CID 171264524
5-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171261128
(1R,2S)-1-amino-1-(2-methoxyphenyl)butan-2-ol
CID 96622527

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol (CID 171268735) is 4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol is CC[C@@H](O)[C@@H](N)c1c(OC)cc(O)cc1OC.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol?
The InChIKey is SAKNQTCZKDLJMT-PRHODGIISA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-8(15)12(13)11-9(16-2)5-7(14)6-10(11)17-3/h5-6,8,12,14-15H,4,13H2,1-3H3/t8-,12-/m1/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol?
4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol has a molecular weight of 241.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 171268735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).