N-methyl-N-(2-methylpropyl)benzeneamine oxide

C11H17NO — CID 15036077

IUPACN-methyl-N-(2-methylpropyl)benzeneamine oxide
SMILESCC(C)C[N+](C)([O-])c1ccccc1
InChIInChI=1S/C11H17NO/c1-10(2)9-12(3,13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyBUWBZCXHAFZQLI-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.78
Rot. Bonds3

About N-methyl-N-(2-methylpropyl)benzeneamine oxide

N-methyl-N-(2-methylpropyl)benzeneamine oxide (PubChem CID 15036077) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N-methyl-N-(2-methylpropyl)benzeneamine oxide.

Molecular Properties

Compound NameN-methyl-N-(2-methylpropyl)benzeneamine oxide
PubChem CID15036077
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN-methyl-N-(2-methylpropyl)benzeneamine oxide
SMILESCC(C)C[N+](C)([O-])c1ccccc1
InChIInChI=1S/C11H17NO/c1-10(2)9-12(3,13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyBUWBZCXHAFZQLI-UHFFFAOYSA-N
XLogP2.78
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-propan-2-ylbenzeneamine oxide
CID 15036075
N-methyl-N-pentylbenzeneamine oxide
CID 100944346
ethanolate;trimethyl(phenyl)azanium
CID 12512092
CID 134991224
CID 134991224
diphenyl-di(propan-2-yl)azanium
CID 70556389
N-methyl-N-[(E)-4-phenoxybut-2-enyl]benzeneamine oxide
CID 10516125
dimethyl-di(propan-2-yl)azanium;triethyl(phenyl)azanium
CID 159297233
(S)-methyl-phenyl-propan-2-yl-propylazanium
CID 163299662
dimethyl-(113C)methyl-phenylazanium iodide
CID 11334548
trimethyl(phenyl)azanium fluoride
CID 15787908
trimethyl-[(2R)-2-phenylpropyl]azanium
CID 1425543
(R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide
CID 163299651

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylpropyl)benzeneamine oxide?
The IUPAC name of N-methyl-N-(2-methylpropyl)benzeneamine oxide (CID 15036077) is N-methyl-N-(2-methylpropyl)benzeneamine oxide.
What is the SMILES notation for N-methyl-N-(2-methylpropyl)benzeneamine oxide?
The canonical SMILES for N-methyl-N-(2-methylpropyl)benzeneamine oxide is CC(C)C[N+](C)([O-])c1ccccc1.
What is the InChIKey of N-methyl-N-(2-methylpropyl)benzeneamine oxide?
The InChIKey is BUWBZCXHAFZQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-10(2)9-12(3,13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of N-methyl-N-(2-methylpropyl)benzeneamine oxide?
N-methyl-N-(2-methylpropyl)benzeneamine oxide has a molecular weight of 179.26 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylpropyl)benzeneamine oxide is sourced from PubChem (CID 15036077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).