N-methyl-N-pentylbenzeneamine oxide

C12H19NO — CID 100944346

IUPACN-methyl-N-pentylbenzeneamine oxide
SMILESCCCCC[N+](C)([O-])c1ccccc1
InChIInChI=1S/C12H19NO/c1-3-4-8-11-13(2,14)12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyOYLJDEJBCINJJC-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.31
Rot. Bonds5

About N-methyl-N-pentylbenzeneamine oxide

N-methyl-N-pentylbenzeneamine oxide (PubChem CID 100944346) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is N-methyl-N-pentylbenzeneamine oxide.

Molecular Properties

Compound NameN-methyl-N-pentylbenzeneamine oxide
PubChem CID100944346
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC NameN-methyl-N-pentylbenzeneamine oxide
SMILESCCCCC[N+](C)([O-])c1ccccc1
InChIInChI=1S/C12H19NO/c1-3-4-8-11-13(2,14)12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyOYLJDEJBCINJJC-UHFFFAOYSA-N
XLogP3.31
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl-phenyl-di(tridecyl)azanium
CID 90292596
dimethyl-octyl-phenylazanium
CID 54404840
methyl-dioctadecyl-phenylazanium chloride
CID 157489990
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
dodecyl-dimethyl-phenylazanium hydroxide
CID 70585680
triphenyl(undecyl)azanium
CID 69395784
dihexyl(diphenyl)azanium
CID 18362526
diheptyl(diphenyl)azanium iodide
CID 69308025
dioctyl(diphenyl)azanium bromide
CID 69327421
diethyl-hexadecyl-phenylazanium bromide
CID 163210930
dihexyl(diphenyl)azanium iodide
CID 69305411
decyl(triphenyl)azanium iodide
CID 69306188

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-pentylbenzeneamine oxide?
The IUPAC name of N-methyl-N-pentylbenzeneamine oxide (CID 100944346) is N-methyl-N-pentylbenzeneamine oxide.
What is the SMILES notation for N-methyl-N-pentylbenzeneamine oxide?
The canonical SMILES for N-methyl-N-pentylbenzeneamine oxide is CCCCC[N+](C)([O-])c1ccccc1.
What is the InChIKey of N-methyl-N-pentylbenzeneamine oxide?
The InChIKey is OYLJDEJBCINJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-4-8-11-13(2,14)12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3.
What are the key properties of N-methyl-N-pentylbenzeneamine oxide?
N-methyl-N-pentylbenzeneamine oxide has a molecular weight of 193.29 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-pentylbenzeneamine oxide is sourced from PubChem (CID 100944346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).