2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol

C12H17I2NO2 — CID 171271657

IUPAC2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc(I)cc(I)c1O
InChIInChI=1S/C12H17I2NO2/c1-2-3-4-10(16)11(15)8-5-7(13)6-9(14)12(8)17/h5-6,10-11,16-17H,2-4,15H2,1H3/t10-,11+/m1/s1
InChIKeyNZPWFNFVXOYNQC-MNOVXSKESA-N
MW461.08 g/mol
LogP3.15
Rot. Bonds5

About 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol

2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol (PubChem CID 171271657) has the molecular formula C12H17I2NO2 and a molecular weight of 461.08 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol
PubChem CID171271657
Molecular FormulaC12H17I2NO2
Molecular Weight461.08 g/mol
Exact Mass460.93
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc(I)cc(I)c1O
InChIInChI=1S/C12H17I2NO2/c1-2-3-4-10(16)11(15)8-5-7(13)6-9(14)12(8)17/h5-6,10-11,16-17H,2-4,15H2,1H3/t10-,11+/m1/s1
InChIKeyNZPWFNFVXOYNQC-MNOVXSKESA-N
XLogP3.15
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.08
LogP ≤ 53.15
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-hydroxyhexyl]-4,6-diiodophenol 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)-1-aminobutyl]-4,6-diiodophenol
CID 131101034
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol
CID 130604734
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4,6-diiodophenol;hydrochloride
CID 171271638
(1R,2S)-1-amino-1-(2-fluoro-5-iodophenyl)hexan-2-ol;hydrochloride
CID 171266085
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol
CID 171271661
2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride
CID 171271648
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol;hydrochloride
CID 171265996
2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
CID 171261389
2-[(1S)-1-aminoethyl]-4,6-diiodophenol
CID 130709990
2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309737
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171266832
5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171261146

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol (CID 171271657) is 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol is CCCC[C@@H](O)[C@@H](N)c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol?
The InChIKey is NZPWFNFVXOYNQC-MNOVXSKESA-N. The full InChI is InChI=1S/C12H17I2NO2/c1-2-3-4-10(16)11(15)8-5-7(13)6-9(14)12(8)17/h5-6,10-11,16-17H,2-4,15H2,1H3/t10-,11+/m1/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol?
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol has a molecular weight of 461.08 g/mol, XLogP of 3.15, 5 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-hydroxyhexyl]-4,6-diiodophenol is sourced from PubChem (CID 171271657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).