bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine

C21H28BrNO2 — CID 23622651

IUPACbromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine
SMILESCBr.CN(C)CC1(C)COC(c2ccccc2)(c2ccccc2)OC1
InChIInChI=1S/C20H25NO2.CH3Br/c1-19(14-21(2)3)15-22-20(23-16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-2/h4-13H,14-16H2,1-3H3;1H3
InChIKeyGGMJORKIWLIKNR-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.51
Rot. Bonds4

About bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine

bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine (PubChem CID 23622651) has the molecular formula C21H28BrNO2 and a molecular weight of 406.36 g/mol. Its IUPAC name is bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine.

Molecular Properties

Compound Namebromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine
PubChem CID23622651
Molecular FormulaC21H28BrNO2
Molecular Weight406.36 g/mol
Exact Mass405.13
IUPAC Namebromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine
SMILESCBr.CN(C)CC1(C)COC(c2ccccc2)(c2ccccc2)OC1
InChIInChI=1S/C20H25NO2.CH3Br/c1-19(14-21(2)3)15-22-20(23-16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-2/h4-13H,14-16H2,1-3H3;1H3
InChIKeyGGMJORKIWLIKNR-UHFFFAOYSA-N
XLogP4.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine?
The IUPAC name of bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine (CID 23622651) is bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine.
What is the SMILES notation for bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine?
The canonical SMILES for bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine is CBr.CN(C)CC1(C)COC(c2ccccc2)(c2ccccc2)OC1.
What is the InChIKey of bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine?
The InChIKey is GGMJORKIWLIKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2.CH3Br/c1-19(14-21(2)3)15-22-20(23-16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-2/h4-13H,14-16H2,1-3H3;1H3.
What are the key properties of bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine?
bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine has a molecular weight of 406.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;N,N-dimethyl-1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)methanamine is sourced from PubChem (CID 23622651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).