2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride

C12H20ClNO4 — CID 171272057

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1c(O)cc(O)cc1O.Cl
InChIInChI=1S/C12H19NO4.ClH/c1-3-6(2)12(17)11(13)10-8(15)4-7(14)5-9(10)16;/h4-6,11-12,14-17H,3,13H2,1-2H3;1H/t6?,11-,12+;/m0./s1
InChIKeyHPEZLPKVVBEIPY-ZPSGVWKASA-N
MW277.75 g/mol
LogP1.63
Rot. Bonds4

About 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride

2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride (PubChem CID 171272057) has the molecular formula C12H20ClNO4 and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride
PubChem CID171272057
Molecular FormulaC12H20ClNO4
Molecular Weight277.75 g/mol
Exact Mass277.11
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1c(O)cc(O)cc1O.Cl
InChIInChI=1S/C12H19NO4.ClH/c1-3-6(2)12(17)11(13)10-8(15)4-7(14)5-9(10)16;/h4-6,11-12,14-17H,3,13H2,1-2H3;1H/t6?,11-,12+;/m0./s1
InChIKeyHPEZLPKVVBEIPY-ZPSGVWKASA-N
XLogP1.63
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol
CID 171272056
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171268752
5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride
CID 171266829
2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol
CID 130605710
(1S,2R)-1-amino-3-methyl-1-(2,4,6-trimethylphenyl)pentan-2-ol;hydrochloride
CID 171268351
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride
CID 171271799
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol
CID 171266400
ethyl (3S)-3-amino-2-fluoro-3-(2,4,6-trihydroxyphenyl)propanoate;hydrochloride
CID 171252086
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol
CID 171268127
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol
CID 171266743
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol
CID 171261862
4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride
CID 171232746

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride (CID 171272057) is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride is CCC(C)[C@@H](O)[C@@H](N)c1c(O)cc(O)cc1O.Cl.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride?
The InChIKey is HPEZLPKVVBEIPY-ZPSGVWKASA-N. The full InChI is InChI=1S/C12H19NO4.ClH/c1-3-6(2)12(17)11(13)10-8(15)4-7(14)5-9(10)16;/h4-6,11-12,14-17H,3,13H2,1-2H3;1H/t6?,11-,12+;/m0./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride?
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride has a molecular weight of 277.75 g/mol, XLogP of 1.63, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride is sourced from PubChem (CID 171272057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).