2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid

C21H24N2O7 — CID 2949080

IUPAC2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22N2O3.C2H2O4/c22-21(23)18-7-9-19(10-8-18)24-14-4-3-12-20-13-11-16-5-1-2-6-17(16)15-20;3-1(4)2(5)6/h1-2,5-10H,3-4,11-15H2;(H,3,4)(H,5,6)
InChIKeyQDKJHINLYWINRA-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.97
Rot. Bonds7

About 2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid

2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid (PubChem CID 2949080) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid.

Molecular Properties

Compound Name2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid
PubChem CID2949080
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22N2O3.C2H2O4/c22-21(23)18-7-9-19(10-8-18)24-14-4-3-12-20-13-11-16-5-1-2-6-17(16)15-20;3-1(4)2(5)6/h1-2,5-10H,3-4,11-15H2;(H,3,4)(H,5,6)
InChIKeyQDKJHINLYWINRA-UHFFFAOYSA-N
XLogP2.97
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

2-[3-(2-Nitrophenoxy)propyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 2948811
3-Methyl-1-[3-(4-nitrophenoxy)propyl]piperidine oxalate
CID 2934328
4-[2-(3-Methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2922244
2,6-Dimethyl-4-[2-(3-methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2935643
2-[2-(5-Methyl-2-nitrophenoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline oxalate
CID 2948776
4-Benzyl-1-[2-(5-methyl-2-nitrophenoxy)ethyl]piperidine oxalate
CID 2976587
4-Benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine oxalate
CID 2977295
4-Benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine oxalate
CID 2977563
1-Benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine oxalate
CID 2978070
1-(4-Fluoro-benzyl)-4-(4-nitro-phenoxymethyl)-piperidine
CID 10831286
1-Benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride
CID 45265089
2-[2-(4-Nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
CID 122181600

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid?
The IUPAC name of 2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid (CID 2949080) is 2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid.
What is the SMILES notation for 2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid?
The canonical SMILES for 2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1ccc(OCCCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid?
The InChIKey is QDKJHINLYWINRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3.C2H2O4/c22-21(23)18-7-9-19(10-8-18)24-14-4-3-12-20-13-11-16-5-1-2-6-17(16)15-20;3-1(4)2(5)6/h1-2,5-10H,3-4,11-15H2;(H,3,4)(H,5,6).
What are the key properties of 2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid?
2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid has a molecular weight of 416.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;oxalic acid is sourced from PubChem (CID 2949080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).