(1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide

C11H14BrClN2 — CID 22831401

IUPAC(1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
SMILESBr.Clc1ccc(N2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C11H13ClN2.BrH/c12-8-1-3-10(4-2-8)14-7-9-5-11(14)6-13-9;/h1-4,9,11,13H,5-7H2;1H/t9-,11-;/m0./s1
InChIKeyJFMLSMYPDMNCNZ-ROLPUNSJSA-N
MW289.60 g/mol
LogP2.47
Rot. Bonds1

About (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide

(1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide (PubChem CID 22831401) has the molecular formula C11H14BrClN2 and a molecular weight of 289.60 g/mol. Its IUPAC name is (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide.

Molecular Properties

Compound Name(1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
PubChem CID22831401
Molecular FormulaC11H14BrClN2
Molecular Weight289.60 g/mol
Exact Mass288.00
IUPAC Name(1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
SMILESBr.Clc1ccc(N2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C11H13ClN2.BrH/c12-8-1-3-10(4-2-8)14-7-9-5-11(14)6-13-9;/h1-4,9,11,13H,5-7H2;1H/t9-,11-;/m0./s1
InChIKeyJFMLSMYPDMNCNZ-ROLPUNSJSA-N
XLogP2.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide?
The IUPAC name of (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide (CID 22831401) is (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide.
What is the SMILES notation for (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide?
The canonical SMILES for (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide is Br.Clc1ccc(N2C[C@@H]3C[C@H]2CN3)cc1.
What is the InChIKey of (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide?
The InChIKey is JFMLSMYPDMNCNZ-ROLPUNSJSA-N. The full InChI is InChI=1S/C11H13ClN2.BrH/c12-8-1-3-10(4-2-8)14-7-9-5-11(14)6-13-9;/h1-4,9,11,13H,5-7H2;1H/t9-,11-;/m0./s1.
What are the key properties of (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide?
(1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide has a molecular weight of 289.60 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane;hydrobromide is sourced from PubChem (CID 22831401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).