1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine

C18H20N2O3 — CID 45280872

IUPAC1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine
SMILESO=[N+]([O-])c1cccc(COc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C18H20N2O3/c21-20(22)17-5-3-4-16(12-17)14-23-18-8-6-15(7-9-18)13-19-10-1-2-11-19/h3-9,12H,1-2,10-11,13-14H2
InChIKeyPKKRXGIVDFRZPK-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.77
Rot. Bonds6

About 1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine

1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine (PubChem CID 45280872) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine
PubChem CID45280872
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine
SMILESO=[N+]([O-])c1cccc(COc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C18H20N2O3/c21-20(22)17-5-3-4-16(12-17)14-23-18-8-6-15(7-9-18)13-19-10-1-2-11-19/h3-9,12H,1-2,10-11,13-14H2
InChIKeyPKKRXGIVDFRZPK-UHFFFAOYSA-N
XLogP3.77
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.77
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-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine (CID 45280872) is 1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine is O=[N+]([O-])c1cccc(COc2ccc(CN3CCCC3)cc2)c1.
What is the InChIKey of 1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine?
The InChIKey is PKKRXGIVDFRZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-20(22)17-5-3-4-16(12-17)14-23-18-8-6-15(7-9-18)13-19-10-1-2-11-19/h3-9,12H,1-2,10-11,13-14H2.
What are the key properties of 1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine?
1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine has a molecular weight of 312.37 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]pyrrolidine is sourced from PubChem (CID 45280872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).