2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride

C11H16ClI2NO2 — CID 171271648

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1cc(I)cc(I)c1O.Cl
InChIInChI=1S/C11H15I2NO2.ClH/c1-5(2)10(15)9(14)7-3-6(12)4-8(13)11(7)16;/h3-5,9-10,15-16H,14H2,1-2H3;1H/t9-,10+;/m0./s1
InChIKeyXRUDNTSPBTWTRU-BAUSSPIASA-N
MW483.52 g/mol
LogP3.04
Rot. Bonds3

About 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride

2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride (PubChem CID 171271648) has the molecular formula C11H16ClI2NO2 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride
PubChem CID171271648
Molecular FormulaC11H16ClI2NO2
Molecular Weight483.52 g/mol
Exact Mass482.90
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1cc(I)cc(I)c1O.Cl
InChIInChI=1S/C11H15I2NO2.ClH/c1-5(2)10(15)9(14)7-3-6(12)4-8(13)11(7)16;/h3-5,9-10,15-16H,14H2,1-2H3;1H/t9-,10+;/m0./s1
InChIKeyXRUDNTSPBTWTRU-BAUSSPIASA-N
XLogP3.04
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.04
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'}

Analyze 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride
CID 171271638
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol
CID 130604734
2-[(1S)-1-aminoethyl]-4,6-diiodophenol
CID 130709990
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-diiodophenol;hydrochloride
CID 171251664
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol
CID 171265985
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171271640
(1R,2S)-1-amino-1-(2-fluoro-5-iodophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171266075
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
(1R,2S)-1-amino-1-(2-iodophenyl)-3-methylbutan-2-ol
CID 130724635
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol
CID 171271661

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride (CID 171271648) is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride is CC(C)[C@@H](O)[C@@H](N)c1cc(I)cc(I)c1O.Cl.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride?
The InChIKey is XRUDNTSPBTWTRU-BAUSSPIASA-N. The full InChI is InChI=1S/C11H15I2NO2.ClH/c1-5(2)10(15)9(14)7-3-6(12)4-8(13)11(7)16;/h3-5,9-10,15-16H,14H2,1-2H3;1H/t9-,10+;/m0./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride?
2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride has a molecular weight of 483.52 g/mol, XLogP of 3.04, 3 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-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride is sourced from PubChem (CID 171271648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).