N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine

C16H21Br2NO — CID 79895723

IUPACN-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine
SMILESBrc1ccc(Br)c(NC2CCOC3(CCCCC3)C2)c1
InChIInChI=1S/C16H21Br2NO/c17-12-4-5-14(18)15(10-12)19-13-6-9-20-16(11-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2
InChIKeyPQMUBPIZGCGHPP-UHFFFAOYSA-N
MW403.16 g/mol
LogP5.51
Rot. Bonds2

About N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine

N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine (PubChem CID 79895723) has the molecular formula C16H21Br2NO and a molecular weight of 403.16 g/mol. Its IUPAC name is N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine
PubChem CID79895723
Molecular FormulaC16H21Br2NO
Molecular Weight403.16 g/mol
Exact Mass401.00
IUPAC NameN-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine
SMILESBrc1ccc(Br)c(NC2CCOC3(CCCCC3)C2)c1
InChIInChI=1S/C16H21Br2NO/c17-12-4-5-14(18)15(10-12)19-13-6-9-20-16(11-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2
InChIKeyPQMUBPIZGCGHPP-UHFFFAOYSA-N
XLogP5.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.16
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377759
N-(4-bromo-2-fluorophenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897853
N-(2-bromo-4-chlorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 81270688
N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894936
N-(2,5-dibromophenyl)oxolan-3-amine
CID 63335357
N-(2,4-dimethylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898292
N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 103413368
N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79903117
N-(4-methylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898330
N-naphthalen-1-yl-6-oxaspiro[4.5]decan-9-amine
CID 79901355
N-(2-methylsulfanylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 107644684
N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898446

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine (CID 79895723) is N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine is Brc1ccc(Br)c(NC2CCOC3(CCCCC3)C2)c1.
What is the InChIKey of N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine?
The InChIKey is PQMUBPIZGCGHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO/c17-12-4-5-14(18)15(10-12)19-13-6-9-20-16(11-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2.
What are the key properties of N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine?
N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine has a molecular weight of 403.16 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79895723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).