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

C13H21NO4 — CID 171266400

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol
SMILESCC(C)CC[C@H](O)[C@H](N)c1c(O)cc(O)cc1O
InChIInChI=1S/C13H21NO4/c1-7(2)3-4-9(16)13(14)12-10(17)5-8(15)6-11(12)18/h5-7,9,13,15-18H,3-4,14H2,1-2H3/t9-,13-/m0/s1
InChIKeyRLVKCZHKKXPSCD-ZANVPECISA-N
MW255.31 g/mol
LogP1.60
Rot. Bonds5

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

2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol (PubChem CID 171266400) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol
PubChem CID171266400
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol
SMILESCC(C)CC[C@H](O)[C@H](N)c1c(O)cc(O)cc1O
InChIInChI=1S/C13H21NO4/c1-7(2)3-4-9(16)13(14)12-10(17)5-8(15)6-11(12)18/h5-7,9,13,15-18H,3-4,14H2,1-2H3/t9-,13-/m0/s1
InChIKeyRLVKCZHKKXPSCD-ZANVPECISA-N
XLogP1.60
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.60
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

5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol
CID 130605710
(1R,2S)-1-amino-5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hexan-2-ol
CID 171265016
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol
CID 171272056
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride
CID 171272057
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol
CID 171260722
3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
CID 171260899
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol
CID 171265966
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride
CID 171260723
(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol
CID 171267047
(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol;hydrochloride
CID 171267048
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol (CID 171266400) is 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol is CC(C)CC[C@H](O)[C@H](N)c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol?
The InChIKey is RLVKCZHKKXPSCD-ZANVPECISA-N. The full InChI is InChI=1S/C13H21NO4/c1-7(2)3-4-9(16)13(14)12-10(17)5-8(15)6-11(12)18/h5-7,9,13,15-18H,3-4,14H2,1-2H3/t9-,13-/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol?
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol has a molecular weight of 255.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol is sourced from PubChem (CID 171266400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).