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

C13H21NO3 — CID 171261148

IUPAC5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc(O)cc(O)c1
InChIInChI=1S/C13H21NO3/c1-8(2)3-4-12(17)13(14)9-5-10(15)7-11(16)6-9/h5-8,12-13,15-17H,3-4,14H2,1-2H3/t12-,13+/m0/s1
InChIKeyBYCIXJHFXGFADM-QWHCGFSZSA-N
MW239.31 g/mol
LogP1.89
Rot. Bonds5

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

5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol (PubChem CID 171261148) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
PubChem CID171261148
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc(O)cc(O)c1
InChIInChI=1S/C13H21NO3/c1-8(2)3-4-12(17)13(14)9-5-10(15)7-11(16)6-9/h5-8,12-13,15-17H,3-4,14H2,1-2H3/t12-,13+/m0/s1
InChIKeyBYCIXJHFXGFADM-QWHCGFSZSA-N
XLogP1.89
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
CID 171266831
5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171261146
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171266832
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol
CID 171266400
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride
CID 171266472
5-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171261128
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171271429

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol?
The IUPAC name of 5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol (CID 171261148) is 5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol is CC(C)CC[C@H](O)[C@H](N)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol?
The InChIKey is BYCIXJHFXGFADM-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)3-4-12(17)13(14)9-5-10(15)7-11(16)6-9/h5-8,12-13,15-17H,3-4,14H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol?
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol has a molecular weight of 239.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol is sourced from PubChem (CID 171261148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).