2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C18H21ClN2O3 — CID 2948811

IUPAC2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1OCCCN1CCc2ccccc2C1
InChIInChI=1S/C18H20N2O3.ClH/c21-20(22)17-8-3-4-9-18(17)23-13-5-11-19-12-10-15-6-1-2-7-16(15)14-19;/h1-4,6-9H,5,10-14H2;1H
InChIKeyQANRJUHVSHCMOT-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.84
Rot. Bonds6

About 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 2948811) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID2948811
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1OCCCN1CCc2ccccc2C1
InChIInChI=1S/C18H20N2O3.ClH/c21-20(22)17-8-3-4-9-18(17)23-13-5-11-19-12-10-15-6-1-2-7-16(15)14-19;/h1-4,6-9H,5,10-14H2;1H
InChIKeyQANRJUHVSHCMOT-UHFFFAOYSA-N
XLogP3.84
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[(2-Nitrophenoxy)acetyl]-1,2,3,4-tetrahydroquinoline
CID 717250
1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598496
7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598722
4-(3-(2-Nitrophenoxy)propyl)morpholine
CID 2232477
AH-1058 free base
CID 9804490
AH-1058
CID 9848860
N-benzyl-3-(2-nitrophenoxy)-1-propanamine
CID 2181395
2-[2-(5-Methyl-2-nitrophenoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline oxalate
CID 2948776
2-[4-(4-Nitrophenoxy)butyl]-1,2,3,4-tetrahydroisoquinoline oxalate
CID 2949080
1-(4-Fluoro-benzyl)-4-(4-nitro-phenoxymethyl)-piperidine
CID 10831286
1-Benzyl-4-[(4-nitrophenoxy)methyl]piperidine;hydrochloride
CID 45265089
1-[[3-[(3-Nitrophenyl)methoxy]phenyl]methyl]piperidine
CID 45280875

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 2948811) is 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.O=[N+]([O-])c1ccccc1OCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is QANRJUHVSHCMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.ClH/c21-20(22)17-8-3-4-9-18(17)23-13-5-11-19-12-10-15-6-1-2-7-16(15)14-19;/h1-4,6-9H,5,10-14H2;1H.
What are the key properties of 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 2948811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).