1-[1-(3-nitrophenyl)ethyl]azocane

C15H22N2O2 — CID 55409923

IUPAC1-[1-(3-nitrophenyl)ethyl]azocane
SMILESCC(c1cccc([N+](=O)[O-])c1)N1CCCCCCC1
InChIInChI=1S/C15H22N2O2/c1-13(16-10-5-3-2-4-6-11-16)14-8-7-9-15(12-14)17(18)19/h7-9,12-13H,2-6,10-11H2,1H3
InChIKeySERGZUXGDALQRN-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.92
Rot. Bonds3

About 1-[1-(3-nitrophenyl)ethyl]azocane

1-[1-(3-nitrophenyl)ethyl]azocane (PubChem CID 55409923) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[1-(3-nitrophenyl)ethyl]azocane.

Molecular Properties

Compound Name1-[1-(3-nitrophenyl)ethyl]azocane
PubChem CID55409923
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[1-(3-nitrophenyl)ethyl]azocane
SMILESCC(c1cccc([N+](=O)[O-])c1)N1CCCCCCC1
InChIInChI=1S/C15H22N2O2/c1-13(16-10-5-3-2-4-6-11-16)14-8-7-9-15(12-14)17(18)19/h7-9,12-13H,2-6,10-11H2,1H3
InChIKeySERGZUXGDALQRN-UHFFFAOYSA-N
XLogP3.92
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119923683
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728507
3-(azepan-1-yl)-2-hydroxy-3-(3-nitrophenyl)-1-phenylpropan-1-one
CID 171979648
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
CID 8691340
1-[(1R)-1-(3-nitrophenyl)ethyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 8754233
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide
CID 86923612

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitrophenyl)ethyl]azocane?
The IUPAC name of 1-[1-(3-nitrophenyl)ethyl]azocane (CID 55409923) is 1-[1-(3-nitrophenyl)ethyl]azocane.
What is the SMILES notation for 1-[1-(3-nitrophenyl)ethyl]azocane?
The canonical SMILES for 1-[1-(3-nitrophenyl)ethyl]azocane is CC(c1cccc([N+](=O)[O-])c1)N1CCCCCCC1.
What is the InChIKey of 1-[1-(3-nitrophenyl)ethyl]azocane?
The InChIKey is SERGZUXGDALQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-13(16-10-5-3-2-4-6-11-16)14-8-7-9-15(12-14)17(18)19/h7-9,12-13H,2-6,10-11H2,1H3.
What are the key properties of 1-[1-(3-nitrophenyl)ethyl]azocane?
1-[1-(3-nitrophenyl)ethyl]azocane has a molecular weight of 262.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitrophenyl)ethyl]azocane is sourced from PubChem (CID 55409923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).