N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine

C16H21Br2NO2 — CID 79902165

IUPACN-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1cc(Br)c(NC2CCOC3(CCOCC3)C2)c(Br)c1
InChIInChI=1S/C16H21Br2NO2/c1-11-8-13(17)15(14(18)9-11)19-12-2-5-21-16(10-12)3-6-20-7-4-16/h8-9,12,19H,2-7,10H2,1H3
InChIKeyRNTSGOGWOZFDIM-UHFFFAOYSA-N
MW419.16 g/mol
LogP4.66
Rot. Bonds2

About N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine

N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 79902165) has the molecular formula C16H21Br2NO2 and a molecular weight of 419.16 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID79902165
Molecular FormulaC16H21Br2NO2
Molecular Weight419.16 g/mol
Exact Mass416.99
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1cc(Br)c(NC2CCOC3(CCOCC3)C2)c(Br)c1
InChIInChI=1S/C16H21Br2NO2/c1-11-8-13(17)15(14(18)9-11)19-12-2-5-21-16(10-12)3-6-20-7-4-16/h8-9,12,19H,2-7,10H2,1H3
InChIKeyRNTSGOGWOZFDIM-UHFFFAOYSA-N
XLogP4.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.16
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898446
N-(2,6-dibromo-4-methylphenyl)oxetan-3-amine
CID 63623093
N-(2,4-dimethylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898143
3-N-(2,6-dioxaspiro[4.5]decan-9-yl)-5-methylbenzene-1,3-diamine
CID 138684089
N-(2-bromo-6-chloro-4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 107611321
N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79902156
N-phenyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79897459
N-(2,4-dimethylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79897837
N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79903117
N-(3-methylphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897456
N-(2-chloro-4-methylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79898115
N-(2-chloro-6-methylphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79904002

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine (CID 79902165) is N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine is Cc1cc(Br)c(NC2CCOC3(CCOCC3)C2)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is RNTSGOGWOZFDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO2/c1-11-8-13(17)15(14(18)9-11)19-12-2-5-21-16(10-12)3-6-20-7-4-16/h8-9,12,19H,2-7,10H2,1H3.
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 419.16 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79902165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).