1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine

C13H18FN3O3 — CID 103976874

IUPAC1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
SMILESCOc1cc(N2CCC(C(C)N)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3/c1-8(15)9-3-4-16(7-9)11-6-13(20-2)10(14)5-12(11)17(18)19/h5-6,8-9H,3-4,7,15H2,1-2H3
InChIKeyJDSPVYSSJQAOGZ-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.92
Rot. Bonds4

About 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine

1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine (PubChem CID 103976874) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
PubChem CID103976874
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
SMILESCOc1cc(N2CCC(C(C)N)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3/c1-8(15)9-3-4-16(7-9)11-6-13(20-2)10(14)5-12(11)17(18)19/h5-6,8-9H,3-4,7,15H2,1-2H3
InChIKeyJDSPVYSSJQAOGZ-UHFFFAOYSA-N
XLogP1.92
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.92
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

1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465324
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
1-(4-fluoro-5-methoxy-2-nitrophenyl)-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 133360652
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
N-ethyl-1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidine-3-carboxamide
CID 133360505
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane
CID 133378915

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine (CID 103976874) is 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine is COc1cc(N2CCC(C(C)N)C2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
The InChIKey is JDSPVYSSJQAOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-8(15)9-3-4-16(7-9)11-6-13(20-2)10(14)5-12(11)17(18)19/h5-6,8-9H,3-4,7,15H2,1-2H3.
What are the key properties of 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine has a molecular weight of 283.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 103976874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).