5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate

C23H28Br2N2O2 — CID 164982080

IUPAC5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(Br)ccc21.NC1CCc2cc(Br)ccc21
InChIInChI=1S/C14H18BrNO2.C9H10BrN/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12;10-7-2-3-8-6(5-7)1-4-9(8)11/h5-6,8,12H,4,7H2,1-3H3,(H,16,17);2-3,5,9H,1,4,11H2
InChIKeyFQFPHWHLHOMVDN-UHFFFAOYSA-N
MW524.30 g/mol
LogP6.36
Rot. Bonds1

About 5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate

5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (PubChem CID 164982080) has the molecular formula C23H28Br2N2O2 and a molecular weight of 524.30 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
PubChem CID164982080
Molecular FormulaC23H28Br2N2O2
Molecular Weight524.30 g/mol
Exact Mass522.05
IUPAC Name5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(Br)ccc21.NC1CCc2cc(Br)ccc21
InChIInChI=1S/C14H18BrNO2.C9H10BrN/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12;10-7-2-3-8-6(5-7)1-4-9(8)11/h5-6,8,12H,4,7H2,1-3H3,(H,16,17);2-3,5,9H,1,4,11H2
InChIKeyFQFPHWHLHOMVDN-UHFFFAOYSA-N
XLogP6.36
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.30
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine
CID 157252767
tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165051742
tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine;methane
CID 161358029
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
tert-butyl N-[(1R)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139330971
tert-butyl N-[(1R)-7-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 125470418
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
tert-butyl N-[(1S)-6-[(1R)-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 129385774
tert-butyl N-(6-bromospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)carbamate
CID 122463460
tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 159877152

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The IUPAC name of 5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate (CID 164982080) is 5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate is CC(C)(C)OC(=O)NC1CCc2cc(Br)ccc21.NC1CCc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
The InChIKey is FQFPHWHLHOMVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2.C9H10BrN/c1-14(2,3)18-13(17)16-12-7-4-9-8-10(15)5-6-11(9)12;10-7-2-3-8-6(5-7)1-4-9(8)11/h5-6,8,12H,4,7H2,1-3H3,(H,16,17);2-3,5,9H,1,4,11H2.
What are the key properties of 5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate?
5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate has a molecular weight of 524.30 g/mol, XLogP of 6.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate is sourced from PubChem (CID 164982080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).