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

C23H28Br2N2O2 — CID 161432799

IUPAC(1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2ccc(Br)cc21.N[C@@H]1CCc2ccc(Br)cc21
InChIInChI=1S/C14H18BrNO2.C9H10BrN/c1-14(2,3)18-13(17)16-12-7-5-9-4-6-10(15)8-11(9)12;10-7-3-1-6-2-4-9(11)8(6)5-7/h4,6,8,12H,5,7H2,1-3H3,(H,16,17);1,3,5,9H,2,4,11H2/t12-;9-/m11/s1
InChIKeyVYFZXTGJNAMBGV-QXMSRBDHSA-N
MW524.30 g/mol
LogP6.36
Rot. Bonds1

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

(1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 161432799) has the molecular formula C23H28Br2N2O2 and a molecular weight of 524.30 g/mol. Its IUPAC name is (1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name(1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID161432799
Molecular FormulaC23H28Br2N2O2
Molecular Weight524.30 g/mol
Exact Mass522.05
IUPAC Name(1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2ccc(Br)cc21.N[C@@H]1CCc2ccc(Br)cc21
InChIInChI=1S/C14H18BrNO2.C9H10BrN/c1-14(2,3)18-13(17)16-12-7-5-9-4-6-10(15)8-11(9)12;10-7-3-1-6-2-4-9(11)8(6)5-7/h4,6,8,12H,5,7H2,1-3H3,(H,16,17);1,3,5,9H,2,4,11H2/t12-;9-/m11/s1
InChIKeyVYFZXTGJNAMBGV-QXMSRBDHSA-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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Frequently Asked Questions

What is the IUPAC name of (1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of (1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate (CID 161432799) is (1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for (1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for (1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCc2ccc(Br)cc21.N[C@@H]1CCc2ccc(Br)cc21.
What is the InChIKey of (1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is VYFZXTGJNAMBGV-QXMSRBDHSA-N. The full InChI is InChI=1S/C14H18BrNO2.C9H10BrN/c1-14(2,3)18-13(17)16-12-7-5-9-4-6-10(15)8-11(9)12;10-7-3-1-6-2-4-9(11)8(6)5-7/h4,6,8,12H,5,7H2,1-3H3,(H,16,17);1,3,5,9H,2,4,11H2/t12-;9-/m11/s1.
What are the key properties of (1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate?
(1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-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 (1R)-6-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 161432799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).