N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C15H19Br2NOS — CID 79894936

IUPACN-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESBrc1ccc(NC2CCOC3(CCSCC3)C2)c(Br)c1
InChIInChI=1S/C15H19Br2NOS/c16-11-1-2-14(13(17)9-11)18-12-3-6-19-15(10-12)4-7-20-8-5-15/h1-2,9,12,18H,3-8,10H2
InChIKeySKHBUZJIVUOZKP-UHFFFAOYSA-N
MW421.20 g/mol
LogP5.07
Rot. Bonds2

About N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79894936) has the molecular formula C15H19Br2NOS and a molecular weight of 421.20 g/mol. Its IUPAC name is N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79894936
Molecular FormulaC15H19Br2NOS
Molecular Weight421.20 g/mol
Exact Mass418.96
IUPAC NameN-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESBrc1ccc(NC2CCOC3(CCSCC3)C2)c(Br)c1
InChIInChI=1S/C15H19Br2NOS/c16-11-1-2-14(13(17)9-11)18-12-3-6-19-15(10-12)4-7-20-8-5-15/h1-2,9,12,18H,3-8,10H2
InChIKeySKHBUZJIVUOZKP-UHFFFAOYSA-N
XLogP5.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.20
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 107789020
N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81293067
N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79895723
N-(4-chloro-2-fluorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79895581
N-(4-bromo-2-fluorophenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897853
N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79902156
N-(2-bromo-4-chlorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 81270688
N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79901635
N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898446
N-(2-chloro-5-fluorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 107528319
N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897685

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79894936) is N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is Brc1ccc(NC2CCOC3(CCSCC3)C2)c(Br)c1.
What is the InChIKey of N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is SKHBUZJIVUOZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NOS/c16-11-1-2-14(13(17)9-11)18-12-3-6-19-15(10-12)4-7-20-8-5-15/h1-2,9,12,18H,3-8,10H2.
What are the key properties of N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 421.20 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79894936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).