N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine

C15H20BrNO2 — CID 104791123

IUPACN-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCc1c(Br)cccc1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H20BrNO2/c1-11-13(16)3-2-4-14(11)17-12-5-7-15(8-6-12)18-9-10-19-15/h2-4,12,17H,5-10H2,1H3
InChIKeyZCMGSTQFJPUUFS-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.86
Rot. Bonds2

About N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 104791123) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID104791123
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC NameN-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCc1c(Br)cccc1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H20BrNO2/c1-11-13(16)3-2-4-14(11)17-12-5-7-15(8-6-12)18-9-10-19-15/h2-4,12,17H,5-10H2,1H3
InChIKeyZCMGSTQFJPUUFS-UHFFFAOYSA-N
XLogP3.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 104791123) is N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine is Cc1c(Br)cccc1NC1CCC2(CC1)OCCO2.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is ZCMGSTQFJPUUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-11-13(16)3-2-4-14(11)17-12-5-7-15(8-6-12)18-9-10-19-15/h2-4,12,17H,5-10H2,1H3.
What are the key properties of N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 326.23 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 104791123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).