4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine

C21H22BrN — CID 70221610

IUPAC4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine
SMILES[H]/N=C1\c2cc(Br)ccc2CC12CCC(Cc1ccccc1)CC2
InChIInChI=1S/C21H22BrN/c22-18-7-6-17-14-21(20(23)19(17)13-18)10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13,16,23H,8-12,14H2/b23-20+
InChIKeyDHZQOPKKJKIFMU-BSYVCWPDSA-N
MW368.32 g/mol
LogP5.79
Rot. Bonds2

About 4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine

4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine (PubChem CID 70221610) has the molecular formula C21H22BrN and a molecular weight of 368.32 g/mol. Its IUPAC name is 4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine.

Molecular Properties

Compound Name4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine
PubChem CID70221610
Molecular FormulaC21H22BrN
Molecular Weight368.32 g/mol
Exact Mass367.09
IUPAC Name4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine
SMILES[H]/N=C1\c2cc(Br)ccc2CC12CCC(Cc1ccccc1)CC2
InChIInChI=1S/C21H22BrN/c22-18-7-6-17-14-21(20(23)19(17)13-18)10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13,16,23H,8-12,14H2/b23-20+
InChIKeyDHZQOPKKJKIFMU-BSYVCWPDSA-N
XLogP5.79
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine?
The IUPAC name of 4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine (CID 70221610) is 4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine.
What is the SMILES notation for 4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine?
The canonical SMILES for 4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine is [H]/N=C1\c2cc(Br)ccc2CC12CCC(Cc1ccccc1)CC2.
What is the InChIKey of 4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine?
The InChIKey is DHZQOPKKJKIFMU-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H22BrN/c22-18-7-6-17-14-21(20(23)19(17)13-18)10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13,16,23H,8-12,14H2/b23-20+.
What are the key properties of 4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine?
4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine has a molecular weight of 368.32 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-benzyl-6-bromospiro[3H-indene-2,1'-cyclohexane]-1-imine is sourced from PubChem (CID 70221610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).