1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

C17H22N2O2 — CID 160593083

IUPAC1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
SMILESO=[N+]([O-])c1ccc(CCC2NCCC3=C2CCCC3)cc1
InChIInChI=1S/C17H22N2O2/c20-19(21)15-8-5-13(6-9-15)7-10-17-16-4-2-1-3-14(16)11-12-18-17/h5-6,8-9,17-18H,1-4,7,10-12H2
InChIKeyRDGXFFLDSHZSSB-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.76
Rot. Bonds4

About 1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline (PubChem CID 160593083) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
PubChem CID160593083
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
SMILESO=[N+]([O-])c1ccc(CCC2NCCC3=C2CCCC3)cc1
InChIInChI=1S/C17H22N2O2/c20-19(21)15-8-5-13(6-9-15)7-10-17-16-4-2-1-3-14(16)11-12-18-17/h5-6,8-9,17-18H,1-4,7,10-12H2
InChIKeyRDGXFFLDSHZSSB-UHFFFAOYSA-N
XLogP3.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
N-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
N-[2-(4-nitrophenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540548
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
N-[2-(4-nitrophenyl)ethyl]azepan-4-amine
CID 103981778
formic acid;1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
CID 175320252
2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112717887
2-[2-(3-nitrophenyl)ethyl]pyrrolidine
CID 104703830
4-[2-(4-nitrophenyl)ethyl]thiolan-3-one
CID 83196366
3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one
CID 616986
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
3-[2-[2-(4-nitrophenyl)ethoxy]ethyl]piperidine
CID 62357182

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline (CID 160593083) is 1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline is O=[N+]([O-])c1ccc(CCC2NCCC3=C2CCCC3)cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The InChIKey is RDGXFFLDSHZSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-19(21)15-8-5-13(6-9-15)7-10-17-16-4-2-1-3-14(16)11-12-18-17/h5-6,8-9,17-18H,1-4,7,10-12H2.
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline has a molecular weight of 286.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline is sourced from PubChem (CID 160593083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).