1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine

C19H22N2O3 — CID 45280875

IUPAC1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine
SMILESO=[N+]([O-])c1cccc(COc2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C19H22N2O3/c22-21(23)18-8-4-7-17(12-18)15-24-19-9-5-6-16(13-19)14-20-10-2-1-3-11-20/h4-9,12-13H,1-3,10-11,14-15H2
InChIKeyQIMPSTNHQJHGRX-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.16
Rot. Bonds6

About 1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine

1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine (PubChem CID 45280875) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine
PubChem CID45280875
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine
SMILESO=[N+]([O-])c1cccc(COc2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C19H22N2O3/c22-21(23)18-8-4-7-17(12-18)15-24-19-9-5-6-16(13-19)14-20-10-2-1-3-11-20/h4-9,12-13H,1-3,10-11,14-15H2
InChIKeyQIMPSTNHQJHGRX-UHFFFAOYSA-N
XLogP4.16
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine?
The IUPAC name of 1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine (CID 45280875) is 1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine?
The canonical SMILES for 1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine is O=[N+]([O-])c1cccc(COc2cccc(CN3CCCCC3)c2)c1.
What is the InChIKey of 1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine?
The InChIKey is QIMPSTNHQJHGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c22-21(23)18-8-4-7-17(12-18)15-24-19-9-5-6-16(13-19)14-20-10-2-1-3-11-20/h4-9,12-13H,1-3,10-11,14-15H2.
What are the key properties of 1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine?
1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine has a molecular weight of 326.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]piperidine is sourced from PubChem (CID 45280875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).