2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C19H23ClNO+ — CID 2195313

IUPAC2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESClc1ccc(OCCCC[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22ClNO/c20-18-7-9-19(10-8-18)22-14-4-3-12-21-13-11-16-5-1-2-6-17(16)15-21/h1-2,5-10H,3-4,11-15H2/p+1
InChIKeyPIIMDINTTDAQQE-UHFFFAOYSA-O
MW316.85 g/mol
LogP3.14
Rot. Bonds6

About 2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 2195313) has the molecular formula C19H23ClNO+ and a molecular weight of 316.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID2195313
Molecular FormulaC19H23ClNO+
Molecular Weight316.85 g/mol
Exact Mass316.15
IUPAC Name2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESClc1ccc(OCCCC[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22ClNO/c20-18-7-9-19(10-8-18)22-14-4-3-12-21-13-11-16-5-1-2-6-17(16)15-21/h1-2,5-10H,3-4,11-15H2/p+1
InChIKeyPIIMDINTTDAQQE-UHFFFAOYSA-O
XLogP3.14
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium
CID 2194944
1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene
CID 151713420
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2059414
1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium
CID 7479408
1-[5-(4-fluorophenoxy)pentyl]pyrrolidin-1-ium
CID 2248273
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
(2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 2195988
1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium
CID 2580968
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2270055
3-[4-(4-chlorophenoxy)butoxy]propan-1-amine
CID 82352662
1-[6-(4-fluorophenoxy)hexyl]piperidin-1-ium
CID 2250689
5-(4-chlorophenoxy)pentanoate
CID 7037411

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 2195313) is 2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is Clc1ccc(OCCCC[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is PIIMDINTTDAQQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClNO/c20-18-7-9-19(10-8-18)22-14-4-3-12-21-13-11-16-5-1-2-6-17(16)15-21/h1-2,5-10H,3-4,11-15H2/p+1.
What are the key properties of 2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 316.85 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 2195313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).