N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide

C12H18NO4P — CID 118393881

IUPACN-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide
SMILESC[N+]([O-])(CCCCc1ccccc1)OCOP=O
InChIInChI=1S/C12H18NO4P/c1-13(14,16-11-17-18-15)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyJNGOFNJQCIIPIR-UHFFFAOYSA-N
MW271.25 g/mol
LogP3.07
Rot. Bonds9

About N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide

N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide (PubChem CID 118393881) has the molecular formula C12H18NO4P and a molecular weight of 271.25 g/mol. Its IUPAC name is N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide.

Molecular Properties

Compound NameN-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide
PubChem CID118393881
Molecular FormulaC12H18NO4P
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC NameN-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide
SMILESC[N+]([O-])(CCCCc1ccccc1)OCOP=O
InChIInChI=1S/C12H18NO4P/c1-13(14,16-11-17-18-15)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyJNGOFNJQCIIPIR-UHFFFAOYSA-N
XLogP3.07
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-6-phenylhexan-1-amine oxide
CID 18702344
2-phosphorosooxyethylbenzene
CID 23393054
ethyl-dimethyl-(4-phenylbutyl)azanium
CID 12951677
azane;2-phosphorosooxyethylbenzene
CID 69238979
4-phenylbutylbenzene
CID 141301927
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
triethyl(3-phenylpropyl)azanium
CID 54135056
(2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide
CID 70522399
ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride
CID 70567978
dodecylbenzene;sulfane
CID 20560423

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide?
The IUPAC name of N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide (CID 118393881) is N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide.
What is the SMILES notation for N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide?
The canonical SMILES for N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide is C[N+]([O-])(CCCCc1ccccc1)OCOP=O.
What is the InChIKey of N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide?
The InChIKey is JNGOFNJQCIIPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO4P/c1-13(14,16-11-17-18-15)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3.
What are the key properties of N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide?
N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide has a molecular weight of 271.25 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-phenyl-N-(phosphorosooxymethoxy)butan-1-amine oxide is sourced from PubChem (CID 118393881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).