1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride

C19H23ClN2O3 — CID 45265089

IUPAC1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N2O3.ClH/c22-21(23)18-6-8-19(9-7-18)24-15-17-10-12-20(13-11-17)14-16-4-2-1-3-5-16;/h1-9,17H,10-15H2;1H
InChIKeyVNUDTMJJQPMVFB-UHFFFAOYSA-N
MW362.86 g/mol
LogP4.31
Rot. Bonds6

About 1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride

1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride (PubChem CID 45265089) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is 1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride
PubChem CID45265089
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N2O3.ClH/c22-21(23)18-6-8-19(9-7-18)24-15-17-10-12-20(13-11-17)14-16-4-2-1-3-5-16;/h1-9,17H,10-15H2;1H
InChIKeyVNUDTMJJQPMVFB-UHFFFAOYSA-N
XLogP4.31
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.31
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-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride?
The IUPAC name of 1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride (CID 45265089) is 1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride.
What is the SMILES notation for 1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride?
The canonical SMILES for 1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride is Cl.O=[N+]([O-])c1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride?
The InChIKey is VNUDTMJJQPMVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3.ClH/c22-21(23)18-6-8-19(9-7-18)24-15-17-10-12-20(13-11-17)14-16-4-2-1-3-5-16;/h1-9,17H,10-15H2;1H.
What are the key properties of 1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride?
1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride has a molecular weight of 362.86 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride is sourced from PubChem (CID 45265089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).