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

C12H15I2NO2 — CID 171265975

IUPAC2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol
SMILESN[C@H](c1cc(I)cc(I)c1O)[C@@H](O)C1CCC1
InChIInChI=1S/C12H15I2NO2/c13-7-4-8(12(17)9(14)5-7)10(15)11(16)6-2-1-3-6/h4-6,10-11,16-17H,1-3,15H2/t10-,11+/m1/s1
InChIKeyPNOHJNDLKRXKAH-MNOVXSKESA-N
MW459.07 g/mol
LogP2.76
Rot. Bonds3

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

2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol (PubChem CID 171265975) has the molecular formula C12H15I2NO2 and a molecular weight of 459.07 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol
PubChem CID171265975
Molecular FormulaC12H15I2NO2
Molecular Weight459.07 g/mol
Exact Mass458.92
IUPAC Name2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol
SMILESN[C@H](c1cc(I)cc(I)c1O)[C@@H](O)C1CCC1
InChIInChI=1S/C12H15I2NO2/c13-7-4-8(12(17)9(14)5-7)10(15)11(16)6-2-1-3-6/h4-6,10-11,16-17H,1-3,15H2/t10-,11+/m1/s1
InChIKeyPNOHJNDLKRXKAH-MNOVXSKESA-N
XLogP2.76
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.07
LogP ≤ 52.76
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-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171271640
2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol
CID 171235517
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
(1S,2R)-2-amino-1-cyclobutyl-2-(2-fluoro-5-iodophenyl)ethanol;hydrochloride
CID 171266069
(1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol
CID 171269906
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol
CID 171162017
2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-4,6-diiodophenol;hydrochloride
CID 171271648
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4,6-diiodophenol
CID 171265985
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol
CID 171265596
(1S,2R)-2-amino-1-cyclohexyl-2-(2-fluoro-5-iodophenyl)ethanol;hydrochloride
CID 171266073
2-[(1S)-1-aminoethyl]-4,6-diiodophenol
CID 130709990

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol (CID 171265975) is 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol is N[C@H](c1cc(I)cc(I)c1O)[C@@H](O)C1CCC1.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol?
The InChIKey is PNOHJNDLKRXKAH-MNOVXSKESA-N. The full InChI is InChI=1S/C12H15I2NO2/c13-7-4-8(12(17)9(14)5-7)10(15)11(16)6-2-1-3-6/h4-6,10-11,16-17H,1-3,15H2/t10-,11+/m1/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol?
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol has a molecular weight of 459.07 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol is sourced from PubChem (CID 171265975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).