3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine

C14H20N2O4 — CID 114795948

IUPAC3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine
SMILESCOc1ccc(COCCC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-19-14-3-2-12(8-13(14)16(17)18)10-20-7-5-11-4-6-15-9-11/h2-3,8,11,15H,4-7,9-10H2,1H3
InChIKeyKNIBMDCFGMMFKS-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.12
Rot. Bonds7

About 3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine

3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine (PubChem CID 114795948) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine
PubChem CID114795948
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine
SMILESCOc1ccc(COCCC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-19-14-3-2-12(8-13(14)16(17)18)10-20-7-5-11-4-6-15-9-11/h2-3,8,11,15H,4-7,9-10H2,1H3
InChIKeyKNIBMDCFGMMFKS-UHFFFAOYSA-N
XLogP2.12
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[2-[(3,4-dimethoxyphenyl)methoxy]ethyl]pyrrolidine
CID 114796045
3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795960
3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795921
2-[(4-methoxy-3-nitrophenyl)methoxymethyl]morpholine
CID 114468404
2-[(4-methoxy-3-nitrophenyl)methoxy]-N-methylethanamine
CID 62336435
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 63299916
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
methyl 4-(2-pyrrolidin-3-ylethoxymethyl)benzoate
CID 106940966
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
3-[2-(2-methyl-3-nitrophenoxy)ethyl]pyrrolidine
CID 114796519

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine?
The IUPAC name of 3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine (CID 114795948) is 3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine.
What is the SMILES notation for 3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine?
The canonical SMILES for 3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine is COc1ccc(COCCC2CCNC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine?
The InChIKey is KNIBMDCFGMMFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-19-14-3-2-12(8-13(14)16(17)18)10-20-7-5-11-4-6-15-9-11/h2-3,8,11,15H,4-7,9-10H2,1H3.
What are the key properties of 3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine?
3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine has a molecular weight of 280.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine is sourced from PubChem (CID 114795948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).