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

C13H21NO4 — CID 171263078

IUPAC4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol
SMILESCCC[C@H](O)[C@H](N)c1c(OC)cc(O)cc1OC
InChIInChI=1S/C13H21NO4/c1-4-5-9(16)13(14)12-10(17-2)6-8(15)7-11(12)18-3/h6-7,9,13,15-16H,4-5,14H2,1-3H3/t9-,13-/m0/s1
InChIKeyBBFPRSJFCKVHBI-ZANVPECISA-N
MW255.31 g/mol
LogP1.57
Rot. Bonds6

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

4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol (PubChem CID 171263078) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol
PubChem CID171263078
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol
SMILESCCC[C@H](O)[C@H](N)c1c(OC)cc(O)cc1OC
InChIInChI=1S/C13H21NO4/c1-4-5-9(16)13(14)12-10(17-2)6-8(15)7-11(12)18-3/h6-7,9,13,15-16H,4-5,14H2,1-3H3/t9-,13-/m0/s1
InChIKeyBBFPRSJFCKVHBI-ZANVPECISA-N
XLogP1.57
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263081
4-[(1S,2R)-1-amino-2-hydroxybutyl]-3,5-dimethoxyphenol
CID 171268735
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171268752
(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol
CID 171267047
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248752
(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol;hydrochloride
CID 171267048
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
4-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202404
(1R,2S)-1-amino-1-(4-fluoro-3-methoxyphenyl)pentan-2-ol
CID 171159915
5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
CID 171266831
(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171162200

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol?
The IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol (CID 171263078) is 4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol is CCC[C@H](O)[C@H](N)c1c(OC)cc(O)cc1OC.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol?
The InChIKey is BBFPRSJFCKVHBI-ZANVPECISA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-5-9(16)13(14)12-10(17-2)6-8(15)7-11(12)18-3/h6-7,9,13,15-16H,4-5,14H2,1-3H3/t9-,13-/m0/s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol?
4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol has a molecular weight of 255.31 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 171263078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).