2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol

C13H17I2NO — CID 171235517

IUPAC2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol
SMILESN[C@H](c1cc(I)cc(I)c1O)C1CCCCC1
InChIInChI=1S/C13H17I2NO/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,16H2/t12-/m0/s1
InChIKeyIIBQTKIBROEGIW-LBPRGKRZSA-N
MW457.09 g/mol
LogP4.18
Rot. Bonds2

About 2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol

2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol (PubChem CID 171235517) has the molecular formula C13H17I2NO and a molecular weight of 457.09 g/mol. Its IUPAC name is 2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol
PubChem CID171235517
Molecular FormulaC13H17I2NO
Molecular Weight457.09 g/mol
Exact Mass456.94
IUPAC Name2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol
SMILESN[C@H](c1cc(I)cc(I)c1O)C1CCCCC1
InChIInChI=1S/C13H17I2NO/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,16H2/t12-/m0/s1
InChIKeyIIBQTKIBROEGIW-LBPRGKRZSA-N
XLogP4.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.09
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171265975
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171271640
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride
CID 171296536
2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol
CID 171253920
cyclohexyl-(2-iodophenyl)methanamine
CID 112630996
cycloheptyl-(2-iodophenyl)methanamine
CID 105027819
(S)-cyclopentyl-(2-fluoro-5-iodophenyl)methanamine
CID 131551788
2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
CID 171255942
2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol
CID 171257056
4-[(S)-amino(cyclopropyl)methyl]-2,6-diiodophenol
CID 130731094
2-[(R)-amino(cyclopropyl)methyl]-4-iodophenol
CID 131218158
2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253713

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol?
The IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol (CID 171235517) is 2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol is N[C@H](c1cc(I)cc(I)c1O)C1CCCCC1.
What is the InChIKey of 2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol?
The InChIKey is IIBQTKIBROEGIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17I2NO/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,16H2/t12-/m0/s1.
What are the key properties of 2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol?
2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol has a molecular weight of 457.09 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol is sourced from PubChem (CID 171235517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).