4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline

C14H19BrN2 — CID 82746353

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline
SMILESNc1ccc(N2CCC3CCCCC32)c(Br)c1
InChIInChI=1S/C14H19BrN2/c15-12-9-11(16)5-6-14(12)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,16H2
InChIKeyNEAQZPVBCXDYKW-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.80
Rot. Bonds1

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

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline (PubChem CID 82746353) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline
PubChem CID82746353
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline
SMILESNc1ccc(N2CCC3CCCCC32)c(Br)c1
InChIInChI=1S/C14H19BrN2/c15-12-9-11(16)5-6-14(12)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,16H2
InChIKeyNEAQZPVBCXDYKW-UHFFFAOYSA-N
XLogP3.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile
CID 82796884
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline
CID 82746682
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-methylaniline
CID 62589973
1-[3-bromo-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanol
CID 62912700
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-bromophenyl]ethanone
CID 102726722
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline
CID 82747611
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline
CID 102725473
1-[5-bromo-2-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 82967867
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
CID 82746670
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-benzothiazol-6-amine
CID 82747618
4-(2-cyclopentylpyrrolidin-1-yl)quinolin-7-amine
CID 103000935
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine
CID 102725431

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline (CID 82746353) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline is Nc1ccc(N2CCC3CCCCC32)c(Br)c1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline?
The InChIKey is NEAQZPVBCXDYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c15-12-9-11(16)5-6-14(12)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,16H2.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline has a molecular weight of 295.22 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline is sourced from PubChem (CID 82746353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).