8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine

C15H21N3O2 — CID 61235514

IUPAC8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(c1ccc([N+](=O)[O-])cc1)N1C2CCC1CC(N)C2
InChIInChI=1S/C15H21N3O2/c1-10(11-2-4-13(5-3-11)18(19)20)17-14-6-7-15(17)9-12(16)8-14/h2-5,10,12,14-15H,6-9,16H2,1H3
InChIKeyJXQJCFIBNRLPDT-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.61
Rot. Bonds3

About 8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine

8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 61235514) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID61235514
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(c1ccc([N+](=O)[O-])cc1)N1C2CCC1CC(N)C2
InChIInChI=1S/C15H21N3O2/c1-10(11-2-4-13(5-3-11)18(19)20)17-14-6-7-15(17)9-12(16)8-14/h2-5,10,12,14-15H,6-9,16H2,1H3
InChIKeyJXQJCFIBNRLPDT-UHFFFAOYSA-N
XLogP2.61
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 61235514) is 8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine is CC(c1ccc([N+](=O)[O-])cc1)N1C2CCC1CC(N)C2.
What is the InChIKey of 8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is JXQJCFIBNRLPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10(11-2-4-13(5-3-11)18(19)20)17-14-6-7-15(17)9-12(16)8-14/h2-5,10,12,14-15H,6-9,16H2,1H3.
What are the key properties of 8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 275.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-nitrophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 61235514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).