N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine

C15H20BrNO3 — CID 82857353

IUPACN-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCOc1cc(NC2CCC3(CC2)OCCO3)ccc1Br
InChIInChI=1S/C15H20BrNO3/c1-18-14-10-12(2-3-13(14)16)17-11-4-6-15(7-5-11)19-8-9-20-15/h2-3,10-11,17H,4-9H2,1H3
InChIKeyNJJDXCDFRITZRL-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.56
Rot. Bonds3

About N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 82857353) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID82857353
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC NameN-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCOc1cc(NC2CCC3(CC2)OCCO3)ccc1Br
InChIInChI=1S/C15H20BrNO3/c1-18-14-10-12(2-3-13(14)16)17-11-4-6-15(7-5-11)19-8-9-20-15/h2-3,10-11,17H,4-9H2,1H3
InChIKeyNJJDXCDFRITZRL-UHFFFAOYSA-N
XLogP3.56
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 103411779
N-(3-bromo-4-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 63332921
N-(4-bromo-3-methoxyphenyl)cycloheptanamine
CID 82858294
4-bromo-3-methoxy-N-(4-methoxycyclohexyl)aniline
CID 113414428
N-(4-bromo-3-methoxyphenyl)thian-4-amine
CID 79479282
4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline
CID 82858349
(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine
CID 97358692
N-(4-bromo-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 82857646
4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline
CID 82858064
4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline
CID 82859860
N-(4-bromo-3-methoxyphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 82857409
3-bromo-N-cyclopentyl-4-methoxyaniline
CID 63999867

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 82857353) is N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine is COc1cc(NC2CCC3(CC2)OCCO3)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is NJJDXCDFRITZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-18-14-10-12(2-3-13(14)16)17-11-4-6-15(7-5-11)19-8-9-20-15/h2-3,10-11,17H,4-9H2,1H3.
What are the key properties of N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 342.23 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 82857353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).