2-bromo-N,N-dimethylethanamine;triphenylphosphane

C22H25BrNP — CID 87108889

IUPAC2-bromo-N,N-dimethylethanamine;triphenylphosphane
SMILESCN(C)CCBr.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C4H10BrN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)4-3-5/h1-15H;3-4H2,1-2H3
InChIKeyYGULOXMTTSQTJF-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.39
Rot. Bonds5

About 2-bromo-N,N-dimethylethanamine;triphenylphosphane

2-bromo-N,N-dimethylethanamine;triphenylphosphane (PubChem CID 87108889) has the molecular formula C22H25BrNP and a molecular weight of 414.33 g/mol. Its IUPAC name is 2-bromo-N,N-dimethylethanamine;triphenylphosphane.

Molecular Properties

Compound Name2-bromo-N,N-dimethylethanamine;triphenylphosphane
PubChem CID87108889
Molecular FormulaC22H25BrNP
Molecular Weight414.33 g/mol
Exact Mass413.09
IUPAC Name2-bromo-N,N-dimethylethanamine;triphenylphosphane
SMILESCN(C)CCBr.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C4H10BrN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)4-3-5/h1-15H;3-4H2,1-2H3
InChIKeyYGULOXMTTSQTJF-UHFFFAOYSA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;triphenylphosphane
CID 90942156
1-(4-diphenylphosphanylphenyl)-N,N-dimethylmethanamine
CID 134068234
triphenylphosphane
CID 139056248
2-[2-(dimethylamino)ethyl-phenylphosphanyl]-N,N-dimethylethanamine
CID 70119668
N,N-dimethylprop-2-yn-1-amine;tetrakis(triphenylphosphane)
CID 161123592
butane;triphenylphosphane
CID 161447439
3-bromopropan-1-ol;triphenylphosphane
CID 87481966
CID 87948921
CID 87948921
tris(triphenylphosphane);hydrobromide
CID 172722268
tris(triphenylphosphane);trihydrochloride
CID 173282987
palladium;bis(triphenylphosphane)
CID 10122028
copper monohydride;hexakis(triphenylphosphane)
CID 134992255

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-dimethylethanamine;triphenylphosphane?
The IUPAC name of 2-bromo-N,N-dimethylethanamine;triphenylphosphane (CID 87108889) is 2-bromo-N,N-dimethylethanamine;triphenylphosphane.
What is the SMILES notation for 2-bromo-N,N-dimethylethanamine;triphenylphosphane?
The canonical SMILES for 2-bromo-N,N-dimethylethanamine;triphenylphosphane is CN(C)CCBr.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-bromo-N,N-dimethylethanamine;triphenylphosphane?
The InChIKey is YGULOXMTTSQTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C4H10BrN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)4-3-5/h1-15H;3-4H2,1-2H3.
What are the key properties of 2-bromo-N,N-dimethylethanamine;triphenylphosphane?
2-bromo-N,N-dimethylethanamine;triphenylphosphane has a molecular weight of 414.33 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-dimethylethanamine;triphenylphosphane is sourced from PubChem (CID 87108889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).