1-[3-(4-nitrophenoxy)propyl]pyrrolidine

C13H18N2O3 — CID 2232563

IUPAC1-[3-(4-nitrophenoxy)propyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C13H18N2O3/c16-15(17)12-4-6-13(7-5-12)18-11-3-10-14-8-1-2-9-14/h4-7H,1-3,8-11H2
InChIKeyJQLAYZSNLAOKEW-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.46
Rot. Bonds6

About 1-[3-(4-nitrophenoxy)propyl]pyrrolidine

1-[3-(4-nitrophenoxy)propyl]pyrrolidine (PubChem CID 2232563) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[3-(4-nitrophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(4-nitrophenoxy)propyl]pyrrolidine
PubChem CID2232563
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-[3-(4-nitrophenoxy)propyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C13H18N2O3/c16-15(17)12-4-6-13(7-5-12)18-11-3-10-14-8-1-2-9-14/h4-7H,1-3,8-11H2
InChIKeyJQLAYZSNLAOKEW-UHFFFAOYSA-N
XLogP2.46
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 159007183
1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
CID 46203824
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
CID 2961425
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
5-nitro-N-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]propyl]pyridin-2-amine
CID 11271755
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
N-[2-(4-nitrophenoxy)ethyl]piperidin-1-amine
CID 83014373
1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine
CID 13059006
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nitrophenoxy)propyl]pyrrolidine?
The IUPAC name of 1-[3-(4-nitrophenoxy)propyl]pyrrolidine (CID 2232563) is 1-[3-(4-nitrophenoxy)propyl]pyrrolidine.
What is the SMILES notation for 1-[3-(4-nitrophenoxy)propyl]pyrrolidine?
The canonical SMILES for 1-[3-(4-nitrophenoxy)propyl]pyrrolidine is O=[N+]([O-])c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 1-[3-(4-nitrophenoxy)propyl]pyrrolidine?
The InChIKey is JQLAYZSNLAOKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-15(17)12-4-6-13(7-5-12)18-11-3-10-14-8-1-2-9-14/h4-7H,1-3,8-11H2.
What are the key properties of 1-[3-(4-nitrophenoxy)propyl]pyrrolidine?
1-[3-(4-nitrophenoxy)propyl]pyrrolidine has a molecular weight of 250.30 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 2232563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).