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

C12H17BrN2 — CID 141204982

IUPAC(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
SMILESBr.c1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C12H16N2.BrH/c1-2-4-10(5-3-1)8-14-9-11-6-12(14)7-13-11;/h1-5,11-13H,6-9H2;1H/t11-,12-;/m0./s1
InChIKeyJVIXTBADBCXMOH-FXMYHANSSA-N
MW269.19 g/mol
LogP1.81
Rot. Bonds2

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

(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide (PubChem CID 141204982) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide.

Molecular Properties

Compound Name(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
PubChem CID141204982
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
SMILESBr.c1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C12H16N2.BrH/c1-2-4-10(5-3-1)8-14-9-11-6-12(14)7-13-11;/h1-5,11-13H,6-9H2;1H/t11-,12-;/m0./s1
InChIKeyJVIXTBADBCXMOH-FXMYHANSSA-N
XLogP1.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 91873396
(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 7171836
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride
CID 155921130
(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 98080628
2-(naphthalen-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 2760916
4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 90825825
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 22047689
(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853698
bis(2,2,2-trifluoroacetic acid);(1S,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 76853708
(1R,4R)-2-[(5-chlorofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 71028590
2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde
CID 84784776
5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane
CID 145148277

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide?
The IUPAC name of (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide (CID 141204982) is (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide.
What is the SMILES notation for (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide?
The canonical SMILES for (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide is Br.c1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1.
What is the InChIKey of (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide?
The InChIKey is JVIXTBADBCXMOH-FXMYHANSSA-N. The full InChI is InChI=1S/C12H16N2.BrH/c1-2-4-10(5-3-1)8-14-9-11-6-12(14)7-13-11;/h1-5,11-13H,6-9H2;1H/t11-,12-;/m0./s1.
What are the key properties of (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide?
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide has a molecular weight of 269.19 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide is sourced from PubChem (CID 141204982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).