3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide

C20H26N2O — CID 14151360

IUPAC3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide
SMILESCC(CN1c2ccccc2CCc2ccccc21)C[N+](C)(C)[O-]
InChIInChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3
InChIKeyUNOPAPJVNIQNJP-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.13
Rot. Bonds4

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide (PubChem CID 14151360) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide.

Molecular Properties

Compound Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide
PubChem CID14151360
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide
SMILESCC(CN1c2ccccc2CCc2ccccc21)C[N+](C)(C)[O-]
InChIInChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3
InChIKeyUNOPAPJVNIQNJP-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide?
The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide (CID 14151360) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide.
What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide?
The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide is CC(CN1c2ccccc2CCc2ccccc21)C[N+](C)(C)[O-].
What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide?
The InChIKey is UNOPAPJVNIQNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide?
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide has a molecular weight of 310.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine oxide is sourced from PubChem (CID 14151360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).