2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C22H30NO+ — CID 2195526

IUPAC2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCc1ccc(C(C)C)c(OCCC[NH+]2CCc3ccccc3C2)c1
InChIInChI=1S/C22H29NO/c1-17(2)21-10-9-18(3)15-22(21)24-14-6-12-23-13-11-19-7-4-5-8-20(19)16-23/h4-5,7-10,15,17H,6,11-14,16H2,1-3H3/p+1
InChIKeyRCPSBCNJFQYDLM-UHFFFAOYSA-O
MW324.49 g/mol
LogP3.53
Rot. Bonds6

About 2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 2195526) has the molecular formula C22H30NO+ and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID2195526
Molecular FormulaC22H30NO+
Molecular Weight324.49 g/mol
Exact Mass324.23
IUPAC Name2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCc1ccc(C(C)C)c(OCCC[NH+]2CCc3ccccc3C2)c1
InChIInChI=1S/C22H29NO/c1-17(2)21-10-9-18(3)15-22(21)24-14-6-12-23-13-11-19-7-4-5-8-20(19)16-23/h4-5,7-10,15,17H,6,11-14,16H2,1-3H3/p+1
InChIKeyRCPSBCNJFQYDLM-UHFFFAOYSA-O
XLogP3.53
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(3S)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2297151
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 2944173
(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386862
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386860
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2195313
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 6962968
1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 4751891
3-[(2S)-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-1-ium-2-yl]pyridine
CID 8016493
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine
CID 3398296
2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine
CID 2182341
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 2195526) is 2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is Cc1ccc(C(C)C)c(OCCC[NH+]2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is RCPSBCNJFQYDLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29NO/c1-17(2)21-10-9-18(3)15-22(21)24-14-6-12-23-13-11-19-7-4-5-8-20(19)16-23/h4-5,7-10,15,17H,6,11-14,16H2,1-3H3/p+1.
What are the key properties of 2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 324.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 2195526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).