8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine

C15H21N3O3 — CID 63671678

IUPAC8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCOc1cc(N2C3CCC2CC(N)C3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-2-21-15-9-13(5-6-14(15)18(19)20)17-11-3-4-12(17)8-10(16)7-11/h5-6,9-12H,2-4,7-8,16H2,1H3
InChIKeyDTXCZLBFHQPBEH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.45
Rot. Bonds4

About 8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine

8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 63671678) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID63671678
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCOc1cc(N2C3CCC2CC(N)C3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-2-21-15-9-13(5-6-14(15)18(19)20)17-11-3-4-12(17)8-10(16)7-11/h5-6,9-12H,2-4,7-8,16H2,1H3
InChIKeyDTXCZLBFHQPBEH-UHFFFAOYSA-N
XLogP2.45
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.45
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

8-(3,4-diethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62739979
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
4-(3-ethoxy-4-nitrophenoxy)cyclohexan-1-amine
CID 63675702
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314574
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
5-methyl-1-(4-nitro-3-propoxyphenyl)piperidin-3-amine
CID 79994363
6-(3-ethoxy-4-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683596
1-(3-ethoxy-4-nitrophenyl)-2-ethylimidazole
CID 55238459
1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine
CID 63677767

Frequently Asked Questions

What is the IUPAC name of 8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine (CID 63671678) is 8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine is CCOc1cc(N2C3CCC2CC(N)C3)ccc1[N+](=O)[O-].
What is the InChIKey of 8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is DTXCZLBFHQPBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-21-15-9-13(5-6-14(15)18(19)20)17-11-3-4-12(17)8-10(16)7-11/h5-6,9-12H,2-4,7-8,16H2,1H3.
What are the key properties of 8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 291.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 63671678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).