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

C12H19NO4 — CID 171272056

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1c(O)cc(O)cc1O
InChIInChI=1S/C12H19NO4/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/t6?,11-,12+/m0/s1
InChIKeyRHHUTDQDDAKNKM-DFCVHYNUSA-N
MW241.29 g/mol
LogP1.21
Rot. Bonds4

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

2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol (PubChem CID 171272056) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol
PubChem CID171272056
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1c(O)cc(O)cc1O
InChIInChI=1S/C12H19NO4/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/t6?,11-,12+/m0/s1
InChIKeyRHHUTDQDDAKNKM-DFCVHYNUSA-N
XLogP1.21
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.21
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;hydrochloride
CID 171272057
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171268752
2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol
CID 130605710
5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride
CID 171266829
(1S,2R)-1-amino-3-methyl-1-(2,4,6-trimethylphenyl)pentan-2-ol;hydrochloride
CID 171268351
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol
CID 171266400
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-methoxyphenol;hydrochloride
CID 171271799
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
(2R)-2-amino-4-methylhexan-3-ol
CID 164643928

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol (CID 171272056) is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol is CCC(C)[C@@H](O)[C@@H](N)c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol?
The InChIKey is RHHUTDQDDAKNKM-DFCVHYNUSA-N. The full InChI is InChI=1S/C12H19NO4/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/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?
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol has a molecular weight of 241.29 g/mol, XLogP of 1.21, 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 is sourced from PubChem (CID 171272056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).