2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline

C21H27NO — CID 1313725

IUPAC2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C(C)C)c(OCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H27NO/c1-16(2)20-9-8-17(3)14-21(20)23-13-12-22-11-10-18-6-4-5-7-19(18)15-22/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyQYSUKZQLGIRKGW-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.56
Rot. Bonds5

About 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline

2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 1313725) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID1313725
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C(C)C)c(OCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H27NO/c1-16(2)20-9-8-17(3)14-21(20)23-13-12-22-11-10-18-6-4-5-7-19(18)15-22/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyQYSUKZQLGIRKGW-UHFFFAOYSA-N
XLogP4.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline (CID 1313725) is 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(C(C)C)c(OCCN2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is QYSUKZQLGIRKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-16(2)20-9-8-17(3)14-21(20)23-13-12-22-11-10-18-6-4-5-7-19(18)15-22/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline?
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 309.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 1313725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).