2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine

C16H22BrClN2 — CID 82747639

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine
SMILESNCC(c1ccc(Cl)cc1Br)N1CCC2CCCCC21
InChIInChI=1S/C16H22BrClN2/c17-14-9-12(18)5-6-13(14)16(10-19)20-8-7-11-3-1-2-4-15(11)20/h5-6,9,11,15-16H,1-4,7-8,10,19H2
InChIKeyMFSDZYHYKZQYAL-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.37
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine (PubChem CID 82747639) has the molecular formula C16H22BrClN2 and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine
PubChem CID82747639
Molecular FormulaC16H22BrClN2
Molecular Weight357.72 g/mol
Exact Mass356.07
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine
SMILESNCC(c1ccc(Cl)cc1Br)N1CCC2CCCCC21
InChIInChI=1S/C16H22BrClN2/c17-14-9-12(18)5-6-13(14)16(10-19)20-8-7-11-3-1-2-4-15(11)20/h5-6,9,11,15-16H,1-4,7-8,10,19H2
InChIKeyMFSDZYHYKZQYAL-UHFFFAOYSA-N
XLogP4.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine (CID 82747639) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine is NCC(c1ccc(Cl)cc1Br)N1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine?
The InChIKey is MFSDZYHYKZQYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2/c17-14-9-12(18)5-6-13(14)16(10-19)20-8-7-11-3-1-2-4-15(11)20/h5-6,9,11,15-16H,1-4,7-8,10,19H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine has a molecular weight of 357.72 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine is sourced from PubChem (CID 82747639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).