2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol

C10H15NO3 — CID 131036322

IUPAC2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol
SMILESCC[C@H](O)[C@H](N)c1cc(O)ccc1O
InChIInChI=1S/C10H15NO3/c1-2-8(13)10(11)7-5-6(12)3-4-9(7)14/h3-5,8,10,12-14H,2,11H2,1H3/t8-,10+/m0/s1
InChIKeyZBGLDORGDHWIOH-WCBMZHEXSA-N
MW197.23 g/mol
LogP0.87
Rot. Bonds3

About 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol

2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol (PubChem CID 131036322) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol
PubChem CID131036322
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol
SMILESCC[C@H](O)[C@H](N)c1cc(O)ccc1O
InChIInChI=1S/C10H15NO3/c1-2-8(13)10(11)7-5-6(12)3-4-9(7)14/h3-5,8,10,12-14H,2,11H2,1H3/t8-,10+/m0/s1
InChIKeyZBGLDORGDHWIOH-WCBMZHEXSA-N
XLogP0.87
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
CID 171261389
2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
CID 130731355
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride
CID 171261394
2-[(1S)-1-amino-2-methylpropyl]benzene-1,4-diol
CID 55253395
2-[1-(2,5-dihydroxyphenyl)propyl]benzene-1,4-diol
CID 56611171
2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
CID 171246703
2-[(1R,2S)-1-amino-2-hydroxybutyl]-5-bromophenol
CID 130715024
2-[(1R)-2-amino-1-hydroxyethyl]benzene-1,4-diol
CID 54487924
2-(1-aminopropan-2-yl)benzene-1,4-diol
CID 3028773
2-amino-4-(2,5-dihydroxyphenyl)hexanoic acid
CID 174512800
2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol
CID 171267548
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
CID 171261375

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol (CID 131036322) is 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol is CC[C@H](O)[C@H](N)c1cc(O)ccc1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol?
The InChIKey is ZBGLDORGDHWIOH-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-8(13)10(11)7-5-6(12)3-4-9(7)14/h3-5,8,10,12-14H,2,11H2,1H3/t8-,10+/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol?
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol has a molecular weight of 197.23 g/mol, XLogP of 0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol is sourced from PubChem (CID 131036322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).