4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine

C16H23N3O3 — CID 86801732

IUPAC4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine
SMILESCc1cc(N2CCCC2CN2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3/c1-13-11-14(4-5-16(13)19(20)21)18-6-2-3-15(18)12-17-7-9-22-10-8-17/h4-5,11,15H,2-3,6-10,12H2,1H3
InChIKeyABKDZIGGPZLUTL-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.20
Rot. Bonds4

About 4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine

4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine (PubChem CID 86801732) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine
PubChem CID86801732
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine
SMILESCc1cc(N2CCCC2CN2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3/c1-13-11-14(4-5-16(13)19(20)21)18-6-2-3-15(18)12-17-7-9-22-10-8-17/h4-5,11,15H,2-3,6-10,12H2,1H3
InChIKeyABKDZIGGPZLUTL-UHFFFAOYSA-N
XLogP2.20
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[[(2R)-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]morpholine
CID 99714262
tert-butyl-dimethyl-[[(2R)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methoxy]silane
CID 59003386
4-(3-methyl-4-nitrophenyl)-3-(2-methylpropyl)morpholine
CID 133428121
4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
CID 99714310
4-[[1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
CID 91661522
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
2,3-dimethyl-1-(3-methyl-4-nitrophenyl)pyrrolidine
CID 133357701
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine (CID 86801732) is 4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine is Cc1cc(N2CCCC2CN2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine?
The InChIKey is ABKDZIGGPZLUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-13-11-14(4-5-16(13)19(20)21)18-6-2-3-15(18)12-17-7-9-22-10-8-17/h4-5,11,15H,2-3,6-10,12H2,1H3.
What are the key properties of 4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine?
4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine has a molecular weight of 305.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methyl-4-nitrophenyl)pyrrolidin-2-yl]methyl]morpholine is sourced from PubChem (CID 86801732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).