5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine

C24H32BBrN2O2 — CID 159106967

IUPAC5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
SMILESCC1(C)OB(c2ccc3c(c2N)CCC3)OC1(C)C.Nc1c(Br)ccc2c1CCC2
InChIInChI=1S/C15H22BNO2.C9H10BrN/c1-14(2)15(3,4)19-16(18-14)12-9-8-10-6-5-7-11(10)13(12)17;10-8-5-4-6-2-1-3-7(6)9(8)11/h8-9H,5-7,17H2,1-4H3;4-5H,1-3,11H2
InChIKeyKDZVSQXAGPXJBU-UHFFFAOYSA-N
MW471.25 g/mol
LogP4.58
Rot. Bonds1

About 5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine

5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine (PubChem CID 159106967) has the molecular formula C24H32BBrN2O2 and a molecular weight of 471.25 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
PubChem CID159106967
Molecular FormulaC24H32BBrN2O2
Molecular Weight471.25 g/mol
Exact Mass470.17
IUPAC Name5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
SMILESCC1(C)OB(c2ccc3c(c2N)CCC3)OC1(C)C.Nc1c(Br)ccc2c1CCC2
InChIInChI=1S/C15H22BNO2.C9H10BrN/c1-14(2)15(3,4)19-16(18-14)12-9-8-10-6-5-7-11(10)13(12)17;10-8-5-4-6-2-1-3-7(6)9(8)11/h8-9H,5-7,17H2,1-4H3;4-5H,1-3,11H2
InChIKeyKDZVSQXAGPXJBU-UHFFFAOYSA-N
XLogP4.58
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.25
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of 5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine (CID 159106967) is 5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine is CC1(C)OB(c2ccc3c(c2N)CCC3)OC1(C)C.Nc1c(Br)ccc2c1CCC2.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
The InChIKey is KDZVSQXAGPXJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO2.C9H10BrN/c1-14(2)15(3,4)19-16(18-14)12-9-8-10-6-5-7-11(10)13(12)17;10-8-5-4-6-2-1-3-7(6)9(8)11/h8-9H,5-7,17H2,1-4H3;4-5H,1-3,11H2.
What are the key properties of 5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine has a molecular weight of 471.25 g/mol, XLogP of 4.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 159106967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).