4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol

C13H19I2NO2 — CID 171265966

IUPAC4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C13H19I2NO2/c1-7(2)3-4-11(17)12(16)8-5-9(14)13(18)10(15)6-8/h5-7,11-12,17-18H,3-4,16H2,1-2H3/t11-,12+/m0/s1
InChIKeyUIJBSHCFZPYKID-NWDGAFQWSA-N
MW475.11 g/mol
LogP3.40
Rot. Bonds5

About 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol

4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol (PubChem CID 171265966) has the molecular formula C13H19I2NO2 and a molecular weight of 475.11 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol
PubChem CID171265966
Molecular FormulaC13H19I2NO2
Molecular Weight475.11 g/mol
Exact Mass474.95
IUPAC Name4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C13H19I2NO2/c1-7(2)3-4-11(17)12(16)8-5-9(14)13(18)10(15)6-8/h5-7,11-12,17-18H,3-4,16H2,1-2H3/t11-,12+/m0/s1
InChIKeyUIJBSHCFZPYKID-NWDGAFQWSA-N
XLogP3.40
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.11
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride
CID 171266472
(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol
CID 171261951
3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
CID 171260899
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171265755
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171271429
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237
(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
CID 171264246
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol
CID 171266400
(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol
CID 171269761
(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271478

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol?
The IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol (CID 171265966) is 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol is CC(C)CC[C@H](O)[C@H](N)c1cc(I)c(O)c(I)c1.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol?
The InChIKey is UIJBSHCFZPYKID-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19I2NO2/c1-7(2)3-4-11(17)12(16)8-5-9(14)13(18)10(15)6-8/h5-7,11-12,17-18H,3-4,16H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol?
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol has a molecular weight of 475.11 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol is sourced from PubChem (CID 171265966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).