(1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol

C12H16INO — CID 171269906

IUPAC(1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol
SMILESN[C@@H](c1ccccc1I)[C@H](O)C1CCC1
InChIInChI=1S/C12H16INO/c13-10-7-2-1-6-9(10)11(14)12(15)8-4-3-5-8/h1-2,6-8,11-12,15H,3-5,14H2/t11-,12+/m0/s1
InChIKeyRQUQJYOREPIPEJ-NWDGAFQWSA-N
MW317.17 g/mol
LogP2.45
Rot. Bonds3

About (1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol

(1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol (PubChem CID 171269906) has the molecular formula C12H16INO and a molecular weight of 317.17 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol
PubChem CID171269906
Molecular FormulaC12H16INO
Molecular Weight317.17 g/mol
Exact Mass317.03
IUPAC Name(1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol
SMILESN[C@@H](c1ccccc1I)[C@H](O)C1CCC1
InChIInChI=1S/C12H16INO/c13-10-7-2-1-6-9(10)11(14)12(15)8-4-3-5-8/h1-2,6-8,11-12,15H,3-5,14H2/t11-,12+/m0/s1
InChIKeyRQUQJYOREPIPEJ-NWDGAFQWSA-N
XLogP2.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclobutyl-(2-iodophenyl)methanol
CID 115837930
cyclohexyl-(2-iodophenyl)methanamine
CID 112630996
cycloheptyl-(2-iodophenyl)methanamine
CID 105027819
(1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dimethylphenyl)ethanol
CID 171261811
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol
CID 171268082
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-fluorophenol
CID 171260974
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171265975
(1S,2R)-2-amino-1-cyclopentyl-2-(1H-indol-4-yl)ethanol
CID 171262554
cyclopropyl-(2-iodophenyl)methanamine
CID 112684977
4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]naphthalen-1-ol;hydrochloride
CID 171269428
(1S,2R)-1-amino-1-(2-iodophenyl)propan-2-ol;hydrochloride
CID 171269903
(1S,2R)-2-amino-1-cyclobutyl-2-(2-fluoro-5-iodophenyl)ethanol;hydrochloride
CID 171266069

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol?
The IUPAC name of (1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol (CID 171269906) is (1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol.
What is the SMILES notation for (1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol?
The canonical SMILES for (1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol is N[C@@H](c1ccccc1I)[C@H](O)C1CCC1.
What is the InChIKey of (1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol?
The InChIKey is RQUQJYOREPIPEJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16INO/c13-10-7-2-1-6-9(10)11(14)12(15)8-4-3-5-8/h1-2,6-8,11-12,15H,3-5,14H2/t11-,12+/m0/s1.
What are the key properties of (1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol?
(1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol has a molecular weight of 317.17 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-cyclobutyl-2-(2-iodophenyl)ethanol is sourced from PubChem (CID 171269906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).