4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline

C15H21BrN2 — CID 79688898

IUPAC4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline
SMILESNc1ccc(N2CC3(CCCCCC3)C2)c(Br)c1
InChIInChI=1S/C15H21BrN2/c16-13-9-12(17)5-6-14(13)18-10-15(11-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10-11,17H2
InChIKeyOUWOIKNRLLNECU-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.19
Rot. Bonds1

About 4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline

4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline (PubChem CID 79688898) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline.

Molecular Properties

Compound Name4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline
PubChem CID79688898
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline
SMILESNc1ccc(N2CC3(CCCCCC3)C2)c(Br)c1
InChIInChI=1S/C15H21BrN2/c16-13-9-12(17)5-6-14(13)18-10-15(11-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10-11,17H2
InChIKeyOUWOIKNRLLNECU-UHFFFAOYSA-N
XLogP4.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline?
The IUPAC name of 4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline (CID 79688898) is 4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline.
What is the SMILES notation for 4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline?
The canonical SMILES for 4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline is Nc1ccc(N2CC3(CCCCCC3)C2)c(Br)c1.
What is the InChIKey of 4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline?
The InChIKey is OUWOIKNRLLNECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c16-13-9-12(17)5-6-14(13)18-10-15(11-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10-11,17H2.
What are the key properties of 4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline?
4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline has a molecular weight of 309.25 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[3.6]decan-2-yl)-3-bromoaniline is sourced from PubChem (CID 79688898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).