(1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

C25H32Br2N2O2 — CID 159162746

IUPAC(1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCc2ccc(Br)cc21.CN[C@@H]1CCc2ccc(Br)cc21
InChIInChI=1S/C15H20BrNO2.C10H12BrN/c1-15(2,3)19-14(18)17(4)13-8-6-10-5-7-11(16)9-12(10)13;1-12-10-5-3-7-2-4-8(11)6-9(7)10/h5,7,9,13H,6,8H2,1-4H3;2,4,6,10,12H,3,5H2,1H3/t13-;10-/m11/s1
InChIKeyKKRWEYJIWVGWBH-RFSBDEKTSA-N
MW552.35 g/mol
LogP6.96
Rot. Bonds2

About (1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

(1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 159162746) has the molecular formula C25H32Br2N2O2 and a molecular weight of 552.35 g/mol. Its IUPAC name is (1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
PubChem CID159162746
Molecular FormulaC25H32Br2N2O2
Molecular Weight552.35 g/mol
Exact Mass550.08
IUPAC Name(1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCc2ccc(Br)cc21.CN[C@@H]1CCc2ccc(Br)cc21
InChIInChI=1S/C15H20BrNO2.C10H12BrN/c1-15(2,3)19-14(18)17(4)13-8-6-10-5-7-11(16)9-12(10)13;1-12-10-5-3-7-2-4-8(11)6-9(7)10/h5,7,9,13H,6,8H2,1-4H3;2,4,6,10,12H,3,5H2,1H3/t13-;10-/m11/s1
InChIKeyKKRWEYJIWVGWBH-RFSBDEKTSA-N
XLogP6.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The IUPAC name of (1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 159162746) is (1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.
What is the SMILES notation for (1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The canonical SMILES for (1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCc2ccc(Br)cc21.CN[C@@H]1CCc2ccc(Br)cc21.
What is the InChIKey of (1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The InChIKey is KKRWEYJIWVGWBH-RFSBDEKTSA-N. The full InChI is InChI=1S/C15H20BrNO2.C10H12BrN/c1-15(2,3)19-14(18)17(4)13-8-6-10-5-7-11(16)9-12(10)13;1-12-10-5-3-7-2-4-8(11)6-9(7)10/h5,7,9,13H,6,8H2,1-4H3;2,4,6,10,12H,3,5H2,1H3/t13-;10-/m11/s1.
What are the key properties of (1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
(1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate has a molecular weight of 552.35 g/mol, XLogP of 6.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-bromo-N-methyl-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 159162746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).