2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine

C17H24BrNO — CID 13458056

IUPAC2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1CCCCC12Cc1cc(Br)ccc1O2
InChIInChI=1S/C17H24BrNO/c1-19(2)10-8-14-5-3-4-9-17(14)12-13-11-15(18)6-7-16(13)20-17/h6-7,11,14H,3-5,8-10,12H2,1-2H3
InChIKeyGHXZKZVMOWKHPM-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.26
Rot. Bonds3

About 2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine

2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine (PubChem CID 13458056) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine
PubChem CID13458056
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1CCCCC12Cc1cc(Br)ccc1O2
InChIInChI=1S/C17H24BrNO/c1-19(2)10-8-14-5-3-4-9-17(14)12-13-11-15(18)6-7-16(13)20-17/h6-7,11,14H,3-5,8-10,12H2,1-2H3
InChIKeyGHXZKZVMOWKHPM-UHFFFAOYSA-N
XLogP4.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine (CID 13458056) is 2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine is CN(C)CCC1CCCCC12Cc1cc(Br)ccc1O2.
What is the InChIKey of 2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine?
The InChIKey is GHXZKZVMOWKHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-19(2)10-8-14-5-3-4-9-17(14)12-13-11-15(18)6-7-16(13)20-17/h6-7,11,14H,3-5,8-10,12H2,1-2H3.
What are the key properties of 2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine?
2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine has a molecular weight of 338.29 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 13458056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).