1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine

C16H21Br2NO — CID 22824168

IUPAC1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1CCCC[C@]12Cc1cc(Br)cc(Br)c1O2
InChIInChI=1S/C16H21Br2NO/c1-19(2)10-12-5-3-4-6-16(12)9-11-7-13(17)8-14(18)15(11)20-16/h7-8,12H,3-6,9-10H2,1-2H3/t12-,16+/m1/s1
InChIKeyYPRLBSJRTRAEAB-WBMJQRKESA-N
MW403.16 g/mol
LogP4.64
Rot. Bonds2

About 1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine

1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine (PubChem CID 22824168) has the molecular formula C16H21Br2NO and a molecular weight of 403.16 g/mol. Its IUPAC name is 1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine
PubChem CID22824168
Molecular FormulaC16H21Br2NO
Molecular Weight403.16 g/mol
Exact Mass401.00
IUPAC Name1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1CCCC[C@]12Cc1cc(Br)cc(Br)c1O2
InChIInChI=1S/C16H21Br2NO/c1-19(2)10-12-5-3-4-6-16(12)9-11-7-13(17)8-14(18)15(11)20-16/h7-8,12H,3-6,9-10H2,1-2H3/t12-,16+/m1/s1
InChIKeyYPRLBSJRTRAEAB-WBMJQRKESA-N
XLogP4.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine (CID 22824168) is 1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine is CN(C)C[C@H]1CCCC[C@]12Cc1cc(Br)cc(Br)c1O2.
What is the InChIKey of 1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine?
The InChIKey is YPRLBSJRTRAEAB-WBMJQRKESA-N. The full InChI is InChI=1S/C16H21Br2NO/c1-19(2)10-12-5-3-4-6-16(12)9-11-7-13(17)8-14(18)15(11)20-16/h7-8,12H,3-6,9-10H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of 1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine?
1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine has a molecular weight of 403.16 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'R,2S)-5,7-dibromospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 22824168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).