1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine

C13H19N3O3 — CID 63671363

IUPAC1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
SMILESCCOc1cc(N2CCCC(N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-2-19-13-8-11(5-6-12(13)16(17)18)15-7-3-4-10(14)9-15/h5-6,8,10H,2-4,7,9,14H2,1H3
InChIKeyIQWSWTFETYYCGZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.92
Rot. Bonds4

About 1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine

1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine (PubChem CID 63671363) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine.

Molecular Properties

Compound Name1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
PubChem CID63671363
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
SMILESCCOc1cc(N2CCCC(N)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-2-19-13-8-11(5-6-12(13)16(17)18)15-7-3-4-10(14)9-15/h5-6,8,10H,2-4,7,9,14H2,1H3
InChIKeyIQWSWTFETYYCGZ-UHFFFAOYSA-N
XLogP1.92
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314574
8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63671678
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]acetamide
CID 133355928
6-(3-ethoxy-4-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683596
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine
CID 79994363
(3S)-1-(6-bromo-5-ethoxy-3-pyridinyl)piperidin-3-amine
CID 87733925
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine?
The IUPAC name of 1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine (CID 63671363) is 1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine.
What is the SMILES notation for 1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine?
The canonical SMILES for 1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine is CCOc1cc(N2CCCC(N)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine?
The InChIKey is IQWSWTFETYYCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-19-13-8-11(5-6-12(13)16(17)18)15-7-3-4-10(14)9-15/h5-6,8,10H,2-4,7,9,14H2,1H3.
What are the key properties of 1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine?
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine has a molecular weight of 265.31 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-(3-ethoxy-4-nitrophenyl)piperidin-3-amine is sourced from PubChem (CID 63671363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).