1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine

C13H19N3O3 — CID 118060499

IUPAC1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine
SMILESCOCCN1CCC(Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H19N3O3/c1-19-9-8-15-7-6-12(10-15)14-11-2-4-13(5-3-11)16(17)18/h2-5,12,14H,6-10H2,1H3
InChIKeyKMDAAODSHGOFKI-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.73
Rot. Bonds6

About 1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine

1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine (PubChem CID 118060499) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine
PubChem CID118060499
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine
SMILESCOCCN1CCC(Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H19N3O3/c1-19-9-8-15-7-6-12(10-15)14-11-2-4-13(5-3-11)16(17)18/h2-5,12,14H,6-10H2,1H3
InChIKeyKMDAAODSHGOFKI-UHFFFAOYSA-N
XLogP1.73
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.73
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

3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea
CID 97061504
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
CID 95293738
2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide
CID 95623046
N-(4-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741863
1,2-dimethyl-N-(4-nitrophenyl)piperidin-4-amine
CID 79033555
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine
CID 47406229
N-(4-imidazol-1-ylphenyl)-1-(2-methoxyethyl)piperidin-4-amine
CID 154751921
N-(2-methoxycyclopentyl)-4-nitroaniline
CID 62086642
2,6-dichloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-nitroaniline
CID 133443142

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of 1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine (CID 118060499) is 1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for 1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine is COCCN1CCC(Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is KMDAAODSHGOFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-9-8-15-7-6-12(10-15)14-11-2-4-13(5-3-11)16(17)18/h2-5,12,14H,6-10H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine?
1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 265.31 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 118060499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).