N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline

C16H23BrN2 — CID 82752272

IUPACN-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline
SMILESBrc1ccccc1NCCN1CCC2CCCCC21
InChIInChI=1S/C16H23BrN2/c17-14-6-2-3-7-15(14)18-10-12-19-11-9-13-5-1-4-8-16(13)19/h2-3,6-7,13,16,18H,1,4-5,8-12H2
InChIKeyGBAYDZBZSDYMGX-UHFFFAOYSA-N
MW323.28 g/mol
LogP4.13
Rot. Bonds4

About N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline

N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline (PubChem CID 82752272) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline.

Molecular Properties

Compound NameN-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline
PubChem CID82752272
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC NameN-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline
SMILESBrc1ccccc1NCCN1CCC2CCCCC21
InChIInChI=1S/C16H23BrN2/c17-14-6-2-3-7-15(14)18-10-12-19-11-9-13-5-1-4-8-16(13)19/h2-3,6-7,13,16,18H,1,4-5,8-12H2
InChIKeyGBAYDZBZSDYMGX-UHFFFAOYSA-N
XLogP4.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline
CID 62558941
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
CID 82750298
N-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]-2-methylaniline
CID 63503063
2-bromo-N-[2-(2-ethylazepan-1-yl)ethyl]aniline
CID 104692439
2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline
CID 81195520
N-[2-(azocan-1-yl)ethyl]-2-bromoaniline
CID 55194723
2-bromo-N-[2-(3-methylmorpholin-4-yl)ethyl]aniline
CID 62561525
N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]-2-bromoaniline
CID 62553951
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide
CID 11931200
2-bromo-N-[2-(2,5-dimethylmorpholin-4-yl)ethyl]aniline
CID 62561906
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-methylaniline
CID 62557391
2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline
CID 114540351

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline?
The IUPAC name of N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline (CID 82752272) is N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline.
What is the SMILES notation for N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline?
The canonical SMILES for N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline is Brc1ccccc1NCCN1CCC2CCCCC21.
What is the InChIKey of N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline?
The InChIKey is GBAYDZBZSDYMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c17-14-6-2-3-7-15(14)18-10-12-19-11-9-13-5-1-4-8-16(13)19/h2-3,6-7,13,16,18H,1,4-5,8-12H2.
What are the key properties of N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline?
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline has a molecular weight of 323.28 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline is sourced from PubChem (CID 82752272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).