N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine

C13H18FN3O3 — CID 107260461

IUPACN-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine
SMILESCCN(c1cc(OC)c([N+](=O)[O-])cc1F)C1CCNC1
InChIInChI=1S/C13H18FN3O3/c1-3-16(9-4-5-15-8-9)11-7-13(20-2)12(17(18)19)6-10(11)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyOYLOMORKXUEBQE-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.93
Rot. Bonds5

About N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine

N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine (PubChem CID 107260461) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine
PubChem CID107260461
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine
SMILESCCN(c1cc(OC)c([N+](=O)[O-])cc1F)C1CCNC1
InChIInChI=1S/C13H18FN3O3/c1-3-16(9-4-5-15-8-9)11-7-13(20-2)12(17(18)19)6-10(11)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyOYLOMORKXUEBQE-UHFFFAOYSA-N
XLogP1.93
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
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

N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260460
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine
CID 107260569
N-ethyl-N-(3-methoxy-4-nitrophenyl)piperidin-3-amine
CID 63670184
N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 63299916
N-ethyl-3-methoxy-4-nitro-N-pyrrolidin-3-ylbenzamide
CID 104783801
4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide
CID 63299887
N-ethyl-N-(2-methyl-6-nitrophenyl)pyrrolidin-3-amine
CID 115553862
N-ethyl-N-(3-fluoro-5-nitrophenyl)pyrrolidin-3-amine
CID 55205151
3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine
CID 107260647
3-[ethyl(pyrrolidin-3-yl)amino]-N-methyl-4-nitrobenzamide
CID 82993269
4-[ethyl(pyrrolidin-3-yl)amino]-N-methyl-3-nitrobenzamide
CID 82992888
N-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylazetidin-3-amine
CID 66183042

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine (CID 107260461) is N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine is CCN(c1cc(OC)c([N+](=O)[O-])cc1F)C1CCNC1.
What is the InChIKey of N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is OYLOMORKXUEBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-3-16(9-4-5-15-8-9)11-7-13(20-2)12(17(18)19)6-10(11)14/h6-7,9,15H,3-5,8H2,1-2H3.
What are the key properties of N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine?
N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 283.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 107260461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).