N-benzyl-N-ethylbenzeneamine oxide

C15H17NO — CID 15877134

IUPACN-benzyl-N-ethylbenzeneamine oxide
SMILESCC[N+]([O-])(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H17NO/c1-2-16(17,15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyPDHIRPDENHWOTA-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.71
Rot. Bonds4

About N-benzyl-N-ethylbenzeneamine oxide

N-benzyl-N-ethylbenzeneamine oxide (PubChem CID 15877134) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is N-benzyl-N-ethylbenzeneamine oxide.

Molecular Properties

Compound NameN-benzyl-N-ethylbenzeneamine oxide
PubChem CID15877134
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC NameN-benzyl-N-ethylbenzeneamine oxide
SMILESCC[N+]([O-])(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H17NO/c1-2-16(17,15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyPDHIRPDENHWOTA-UHFFFAOYSA-N
XLogP3.71
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.71
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'}

Analyze N-benzyl-N-ethylbenzeneamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethylbenzeneamine oxide?
The IUPAC name of N-benzyl-N-ethylbenzeneamine oxide (CID 15877134) is N-benzyl-N-ethylbenzeneamine oxide.
What is the SMILES notation for N-benzyl-N-ethylbenzeneamine oxide?
The canonical SMILES for N-benzyl-N-ethylbenzeneamine oxide is CC[N+]([O-])(Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-N-ethylbenzeneamine oxide?
The InChIKey is PDHIRPDENHWOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-2-16(17,15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3.
What are the key properties of N-benzyl-N-ethylbenzeneamine oxide?
N-benzyl-N-ethylbenzeneamine oxide has a molecular weight of 227.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethylbenzeneamine oxide is sourced from PubChem (CID 15877134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).