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

C11H13I2NO2 — CID 171271640

IUPAC2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol
SMILESN[C@@H](c1cc(I)cc(I)c1O)[C@H](O)C1CC1
InChIInChI=1S/C11H13I2NO2/c12-6-3-7(11(16)8(13)4-6)9(14)10(15)5-1-2-5/h3-5,9-10,15-16H,1-2,14H2/t9-,10+/m0/s1
InChIKeyAPGXWHCOJPYCTN-VHSXEESVSA-N
MW445.04 g/mol
LogP2.37
Rot. Bonds3

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

2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol (PubChem CID 171271640) has the molecular formula C11H13I2NO2 and a molecular weight of 445.04 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol
PubChem CID171271640
Molecular FormulaC11H13I2NO2
Molecular Weight445.04 g/mol
Exact Mass444.90
IUPAC Name2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol
SMILESN[C@@H](c1cc(I)cc(I)c1O)[C@H](O)C1CC1
InChIInChI=1S/C11H13I2NO2/c12-6-3-7(11(16)8(13)4-6)9(14)10(15)5-1-2-5/h3-5,9-10,15-16H,1-2,14H2/t9-,10+/m0/s1
InChIKeyAPGXWHCOJPYCTN-VHSXEESVSA-N
XLogP2.37
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.04
LogP ≤ 52.37
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-cyclopropyl-2-hydroxyethyl]-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-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171265975
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
2-[(S)-amino(cyclohexyl)methyl]-4,6-diiodophenol
CID 171235517
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
(1S,2R)-2-amino-1-cyclopropyl-2-(2-fluoro-5-iodophenyl)ethanol;hydrochloride
CID 171266067
2-[(1S)-1-aminoethyl]-4,6-diiodophenol
CID 130709990
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-dibromophenol
CID 171266417
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-4,6-diiodophenol
CID 171271657
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol
CID 171271661
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4,6-diiodophenol;hydrochloride
CID 171265996

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol (CID 171271640) is 2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol is N[C@@H](c1cc(I)cc(I)c1O)[C@H](O)C1CC1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol?
The InChIKey is APGXWHCOJPYCTN-VHSXEESVSA-N. The full InChI is InChI=1S/C11H13I2NO2/c12-6-3-7(11(16)8(13)4-6)9(14)10(15)5-1-2-5/h3-5,9-10,15-16H,1-2,14H2/t9-,10+/m0/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol?
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol has a molecular weight of 445.04 g/mol, XLogP of 2.37, 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-cyclopropyl-2-hydroxyethyl]-4,6-diiodophenol is sourced from PubChem (CID 171271640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).