1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride

C20H24Br2Cl2N2O — CID 68920361

IUPAC1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
SMILESBrc1cc(Br)cc(CO[C@@H]2Cc3ccccc3[C@H]2N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C20H22Br2N2O.2ClH/c21-16-9-14(10-17(22)12-16)13-25-19-11-15-3-1-2-4-18(15)20(19)24-7-5-23-6-8-24;;/h1-4,9-10,12,19-20,23H,5-8,11,13H2;2*1H/t19-,20-;;/m1../s1
InChIKeyCCKFBOSOHKIEOB-WUMQWIPTSA-N
MW539.14 g/mol
LogP5.14
Rot. Bonds4

About 1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride

1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride (PubChem CID 68920361) has the molecular formula C20H24Br2Cl2N2O and a molecular weight of 539.14 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
PubChem CID68920361
Molecular FormulaC20H24Br2Cl2N2O
Molecular Weight539.14 g/mol
Exact Mass535.96
IUPAC Name1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
SMILESBrc1cc(Br)cc(CO[C@@H]2Cc3ccccc3[C@H]2N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C20H22Br2N2O.2ClH/c21-16-9-14(10-17(22)12-16)13-25-19-11-15-3-1-2-4-18(15)20(19)24-7-5-23-6-8-24;;/h1-4,9-10,12,19-20,23H,5-8,11,13H2;2*1H/t19-,20-;;/m1../s1
InChIKeyCCKFBOSOHKIEOB-WUMQWIPTSA-N
XLogP5.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.14
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride (CID 68920361) is 1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride is Brc1cc(Br)cc(CO[C@@H]2Cc3ccccc3[C@H]2N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
The InChIKey is CCKFBOSOHKIEOB-WUMQWIPTSA-N. The full InChI is InChI=1S/C20H22Br2N2O.2ClH/c21-16-9-14(10-17(22)12-16)13-25-19-11-15-3-1-2-4-18(15)20(19)24-7-5-23-6-8-24;;/h1-4,9-10,12,19-20,23H,5-8,11,13H2;2*1H/t19-,20-;;/m1../s1.
What are the key properties of 1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride?
1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride has a molecular weight of 539.14 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride is sourced from PubChem (CID 68920361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).