N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline

C21H23BrNP — CID 134984208

IUPACN-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline
SMILESCN(c1ccccc1)P(C)(Br)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H23BrNP/c1-23(20-14-8-4-9-15-20)24(2,22,21-16-10-5-11-17-21)18-19-12-6-3-7-13-19/h3-17H,18H2,1-2H3
InChIKeyAWLMNDKELOPDOK-UHFFFAOYSA-N
MW400.30 g/mol
LogP6.06
Rot. Bonds5

About N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline

N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline (PubChem CID 134984208) has the molecular formula C21H23BrNP and a molecular weight of 400.30 g/mol. Its IUPAC name is N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline.

Molecular Properties

Compound NameN-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline
PubChem CID134984208
Molecular FormulaC21H23BrNP
Molecular Weight400.30 g/mol
Exact Mass399.08
IUPAC NameN-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline
SMILESCN(c1ccccc1)P(C)(Br)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H23BrNP/c1-23(20-14-8-4-9-15-20)24(2,22,21-16-10-5-11-17-21)18-19-12-6-3-7-13-19/h3-17H,18H2,1-2H3
InChIKeyAWLMNDKELOPDOK-UHFFFAOYSA-N
XLogP6.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.30
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-chloro-triphenyl-lambda5-phosphane
CID 631738
benzyl-bromo-methyl-di(propan-2-yl)-lambda5-phosphane
CID 12839512
N-[iodo-tris(N-methylanilino)-lambda5-phosphanyl]-N-methylaniline
CID 2784141
bromo-methyl-triphenyl-λ5-phosphane;hydrobromide
CID 173269490
benzyl-bromo-[(4-fluorophenyl)methyl]-diphenyl-λ5-phosphane
CID 84820250
ethylbenzene;molybdenum
CID 161189179
benzyl-bromo-dimethyl-pentyl-λ5-phosphane
CID 140527604
benzyl-triphenyl-phosphanyl-λ5-phosphane;hydrobromide
CID 174822547
benzyl-fluoro-triphenyl-λ5-phosphane;hydrochloride
CID 173254965
benzyl-bromo-dodecyl-dimethyl-λ5-phosphane
CID 139702290
(N-methylanilino)phosphanium
CID 163691673
N,N-dimethylaniline;phenylmethanamine
CID 159620878

Frequently Asked Questions

What is the IUPAC name of N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline?
The IUPAC name of N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline (CID 134984208) is N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline.
What is the SMILES notation for N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline?
The canonical SMILES for N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline is CN(c1ccccc1)P(C)(Br)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline?
The InChIKey is AWLMNDKELOPDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrNP/c1-23(20-14-8-4-9-15-20)24(2,22,21-16-10-5-11-17-21)18-19-12-6-3-7-13-19/h3-17H,18H2,1-2H3.
What are the key properties of N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline?
N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline has a molecular weight of 400.30 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzyl-bromo-methyl-phenyl-λ5-phosphanyl)-N-methylaniline is sourced from PubChem (CID 134984208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).