(1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol

C18H20BrNO2 — CID 160601911

IUPAC(1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2c(Br)cccc2[C@@H]1NCCOCc1ccccc1
InChIInChI=1S/C18H20BrNO2/c19-16-8-4-7-14-15(16)11-17(21)18(14)20-9-10-22-12-13-5-2-1-3-6-13/h1-8,17-18,20-21H,9-12H2/t17-,18-/m0/s1
InChIKeyWWEJAHLCFIHOBF-ROUUACIJSA-N
MW362.27 g/mol
LogP3.21
Rot. Bonds6

About (1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol

(1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol (PubChem CID 160601911) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is (1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol
PubChem CID160601911
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name(1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2c(Br)cccc2[C@@H]1NCCOCc1ccccc1
InChIInChI=1S/C18H20BrNO2/c19-16-8-4-7-14-15(16)11-17(21)18(14)20-9-10-22-12-13-5-2-1-3-6-13/h1-8,17-18,20-21H,9-12H2/t17-,18-/m0/s1
InChIKeyWWEJAHLCFIHOBF-ROUUACIJSA-N
XLogP3.21
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol (CID 160601911) is (1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol is O[C@H]1Cc2c(Br)cccc2[C@@H]1NCCOCc1ccccc1.
What is the InChIKey of (1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol?
The InChIKey is WWEJAHLCFIHOBF-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20BrNO2/c19-16-8-4-7-14-15(16)11-17(21)18(14)20-9-10-22-12-13-5-2-1-3-6-13/h1-8,17-18,20-21H,9-12H2/t17-,18-/m0/s1.
What are the key properties of (1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol?
(1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol has a molecular weight of 362.27 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-4-bromo-1-(2-phenylmethoxyethylamino)-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 160601911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).