(1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol

C17H18BrNO2 — CID 138052858

IUPAC(1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@@H](CN[C@@H]1c2ccccc2C[C@@H]1O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO2/c18-13-7-5-11(6-8-13)16(21)10-19-17-14-4-2-1-3-12(14)9-15(17)20/h1-8,15-17,19-21H,9-10H2/t15-,16-,17+/m0/s1
InChIKeyBPLUTJGWCQCWEZ-YESZJQIVSA-N
MW348.24 g/mol
LogP2.73
Rot. Bonds4

About (1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 138052858) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID138052858
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@@H](CN[C@@H]1c2ccccc2C[C@@H]1O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO2/c18-13-7-5-11(6-8-13)16(21)10-19-17-14-4-2-1-3-12(14)9-15(17)20/h1-8,15-17,19-21H,9-10H2/t15-,16-,17+/m0/s1
InChIKeyBPLUTJGWCQCWEZ-YESZJQIVSA-N
XLogP2.73
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol (CID 138052858) is (1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol is O[C@@H](CN[C@@H]1c2ccccc2C[C@@H]1O)c1ccc(Br)cc1.
What is the InChIKey of (1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is BPLUTJGWCQCWEZ-YESZJQIVSA-N. The full InChI is InChI=1S/C17H18BrNO2/c18-13-7-5-11(6-8-13)16(21)10-19-17-14-4-2-1-3-12(14)9-15(17)20/h1-8,15-17,19-21H,9-10H2/t15-,16-,17+/m0/s1.
What are the key properties of (1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 348.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 138052858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).