(1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine

C27H27BrClN — CID 134957803

IUPAC(1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine
SMILESClc1ccc([C@H]2Cc3ccccc3C23CCCC[C@@H]3NCc2cccc(Br)c2)cc1
InChIInChI=1S/C27H27BrClN/c28-22-8-5-6-19(16-22)18-30-26-10-3-4-15-27(26)24-9-2-1-7-21(24)17-25(27)20-11-13-23(29)14-12-20/h1-2,5-9,11-14,16,25-26,30H,3-4,10,15,17-18H2/t25-,26+,27?/m1/s1
InChIKeyJQUCYLZOJGOOFV-JZGSEIKYSA-N
MW480.88 g/mol
LogP7.41
Rot. Bonds4

About (1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine

(1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine (PubChem CID 134957803) has the molecular formula C27H27BrClN and a molecular weight of 480.88 g/mol. Its IUPAC name is (1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine.

Molecular Properties

Compound Name(1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine
PubChem CID134957803
Molecular FormulaC27H27BrClN
Molecular Weight480.88 g/mol
Exact Mass479.10
IUPAC Name(1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine
SMILESClc1ccc([C@H]2Cc3ccccc3C23CCCC[C@@H]3NCc2cccc(Br)c2)cc1
InChIInChI=1S/C27H27BrClN/c28-22-8-5-6-19(16-22)18-30-26-10-3-4-15-27(26)24-9-2-1-7-21(24)17-25(27)20-11-13-23(29)14-12-20/h1-2,5-9,11-14,16,25-26,30H,3-4,10,15,17-18H2/t25-,26+,27?/m1/s1
InChIKeyJQUCYLZOJGOOFV-JZGSEIKYSA-N
XLogP7.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-2,3-dihydro-1H-inden-1-amine
CID 78978124
N-[(5-bromo-2-fluorophenyl)methyl]-5-chloro-2,3-dihydro-1H-inden-2-amine
CID 115348977
1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine
CID 24999953
N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 107850051
16-(4-Chlorophenyl)-15,18-diphenylspiro[fluorene-9,4'-pyrrolidine]
CID 4171988
(2'S,4'S,5'S)-4'-(4-chlorophenyl)-2',5'-diphenylspiro[fluorene-9,3'-pyrrolidine]
CID 27153814
(2'S,4'R,5'S)-4'-(4-chlorophenyl)-2',5'-diphenylspiro[fluorene-9,3'-pyrrolidine]
CID 27153818
(2'S,4'S,5'R)-4'-(4-chlorophenyl)-2',5'-diphenylspiro[fluorene-9,3'-pyrrolidine]
CID 27153820
(2'S,4'R,5'R)-4'-(4-chlorophenyl)-2',5'-diphenylspiro[fluorene-9,3'-pyrrolidine]
CID 27153824
N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-2-methylpropan-1-amine
CID 43234052
N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 43629839
N-[(4-bromo-2-methylphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43629875

Frequently Asked Questions

What is the IUPAC name of (1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine?
The IUPAC name of (1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine (CID 134957803) is (1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine.
What is the SMILES notation for (1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine?
The canonical SMILES for (1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine is Clc1ccc([C@H]2Cc3ccccc3C23CCCC[C@@H]3NCc2cccc(Br)c2)cc1.
What is the InChIKey of (1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine?
The InChIKey is JQUCYLZOJGOOFV-JZGSEIKYSA-N. The full InChI is InChI=1S/C27H27BrClN/c28-22-8-5-6-19(16-22)18-30-26-10-3-4-15-27(26)24-9-2-1-7-21(24)17-25(27)20-11-13-23(29)14-12-20/h1-2,5-9,11-14,16,25-26,30H,3-4,10,15,17-18H2/t25-,26+,27?/m1/s1.
What are the key properties of (1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine?
(1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine has a molecular weight of 480.88 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R)-N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,2'-cyclohexane]-1'-amine is sourced from PubChem (CID 134957803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).