2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride

C9H12ClI2NO2 — CID 171271638

IUPAC2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride
SMILESC[C@@H](O)[C@@H](N)c1cc(I)cc(I)c1O.Cl
InChIInChI=1S/C9H11I2NO2.ClH/c1-4(13)8(12)6-2-5(10)3-7(11)9(6)14;/h2-4,8,13-14H,12H2,1H3;1H/t4-,8-;/m1./s1
InChIKeyRMLJKLIWXSRFLY-RURBIERHSA-N
MW455.46 g/mol
LogP2.40
Rot. Bonds2

About 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride

2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride (PubChem CID 171271638) has the molecular formula C9H12ClI2NO2 and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride
PubChem CID171271638
Molecular FormulaC9H12ClI2NO2
Molecular Weight455.46 g/mol
Exact Mass454.86
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride
SMILESC[C@@H](O)[C@@H](N)c1cc(I)cc(I)c1O.Cl
InChIInChI=1S/C9H11I2NO2.ClH/c1-4(13)8(12)6-2-5(10)3-7(11)9(6)14;/h2-4,8,13-14H,12H2,1H3;1H/t4-,8-;/m1./s1
InChIKeyRMLJKLIWXSRFLY-RURBIERHSA-N
XLogP2.40
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol
CID 130604734
2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride
CID 171271648
2-[(1S)-1-aminoethyl]-4,6-diiodophenol
CID 130709990
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171271640
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol
CID 171265985
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-diiodophenol;hydrochloride
CID 171251664
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol
CID 171271657
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171265975
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol;hydrochloride
CID 171265996
(1S,2R)-1-amino-1-(2-amino-5-iodophenyl)propan-2-ol
CID 131118871
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol
CID 171271661
2-[(1S)-1-aminobutyl]-4,6-diiodophenol
CID 131101034

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride (CID 171271638) is 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride is C[C@@H](O)[C@@H](N)c1cc(I)cc(I)c1O.Cl.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride?
The InChIKey is RMLJKLIWXSRFLY-RURBIERHSA-N. The full InChI is InChI=1S/C9H11I2NO2.ClH/c1-4(13)8(12)6-2-5(10)3-7(11)9(6)14;/h2-4,8,13-14H,12H2,1H3;1H/t4-,8-;/m1./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride?
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride has a molecular weight of 455.46 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride is sourced from PubChem (CID 171271638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).