3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol

C17H17Br2NO — CID 43736826

IUPAC3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
SMILESCc1ccc(O)c2c1C(C)CC2Nc1cc(Br)ccc1Br
InChIInChI=1S/C17H17Br2NO/c1-9-3-6-15(21)17-14(7-10(2)16(9)17)20-13-8-11(18)4-5-12(13)19/h3-6,8,10,14,20-21H,7H2,1-2H3
InChIKeyOKWINKBDELBMLE-UHFFFAOYSA-N
MW411.14 g/mol
LogP5.89
Rot. Bonds2

About 3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol

3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol (PubChem CID 43736826) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is 3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
PubChem CID43736826
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC Name3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
SMILESCc1ccc(O)c2c1C(C)CC2Nc1cc(Br)ccc1Br
InChIInChI=1S/C17H17Br2NO/c1-9-3-6-15(21)17-14(7-10(2)16(9)17)20-13-8-11(18)4-5-12(13)19/h3-6,8,10,14,20-21H,7H2,1-2H3
InChIKeyOKWINKBDELBMLE-UHFFFAOYSA-N
XLogP5.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.14
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol (CID 43736826) is 3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol is Cc1ccc(O)c2c1C(C)CC2Nc1cc(Br)ccc1Br.
What is the InChIKey of 3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol?
The InChIKey is OKWINKBDELBMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO/c1-9-3-6-15(21)17-14(7-10(2)16(9)17)20-13-8-11(18)4-5-12(13)19/h3-6,8,10,14,20-21H,7H2,1-2H3.
What are the key properties of 3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol?
3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol has a molecular weight of 411.14 g/mol, XLogP of 5.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromoanilino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 43736826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).