bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium

C22H24BrNP+ — CID 171648565

IUPACbromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium
SMILESCCC(NC)c1ccc([P+](Br)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H24BrNP/c1-3-22(24-2)18-14-16-21(17-15-18)25(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22,24H,3H2,1-2H3/q+1
InChIKeyKOEBWNJSJLCLOD-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.96
Rot. Bonds6

About bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium

bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium (PubChem CID 171648565) has the molecular formula C22H24BrNP+ and a molecular weight of 413.32 g/mol. Its IUPAC name is bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium.

Molecular Properties

Compound Namebromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium
PubChem CID171648565
Molecular FormulaC22H24BrNP+
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Namebromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium
SMILESCCC(NC)c1ccc([P+](Br)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H24BrNP/c1-3-22(24-2)18-14-16-21(17-15-18)25(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22,24H,3H2,1-2H3/q+1
InChIKeyKOEBWNJSJLCLOD-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-bromophenyl)phenyl]-N-methylpropan-1-amine
CID 113324609
1-(4-butan-2-ylphenyl)-N-methylpropan-1-amine
CID 43483040
N-methyl-1-(3-phenylphenyl)propan-1-amine
CID 54912079
N,N-diethyl-4-[1-(methylamino)propyl]aniline
CID 70917104
(1R)-N-methyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 141191403
bromo(triphenyl)phosphanium;molecular bromine;bromide
CID 139136387
2-fluoro-N-methyl-1-phenylethanamine
CID 83815397
3-ethyl-N-methyl-1-phenylheptan-1-amine
CID 63412711
(1S)-1-phenyl-N-propan-2-ylpropan-1-amine
CID 14387504
(1S)-N-iodo-1-phenylpropan-1-amine
CID 87207146
1-[4-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 43280106
1-[4-(3,5-dimethylphenyl)phenyl]-N-methylpropan-1-amine
CID 63423811

Frequently Asked Questions

What is the IUPAC name of bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium?
The IUPAC name of bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium (CID 171648565) is bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium.
What is the SMILES notation for bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium?
The canonical SMILES for bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium is CCC(NC)c1ccc([P+](Br)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium?
The InChIKey is KOEBWNJSJLCLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNP/c1-3-22(24-2)18-14-16-21(17-15-18)25(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,22,24H,3H2,1-2H3/q+1.
What are the key properties of bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium?
bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium has a molecular weight of 413.32 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[4-[1-(methylamino)propyl]phenyl]-diphenylphosphanium is sourced from PubChem (CID 171648565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).