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

C21H28ClNO — CID 2944173

IUPAC2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1ccc(C(C)C)c(OCCN2CCc3ccccc3C2)c1.Cl
InChIInChI=1S/C21H27NO.ClH/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;1H
InChIKeyWIKUSGOCNWAGHW-UHFFFAOYSA-N
MW345.91 g/mol
LogP4.98
Rot. Bonds5

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

2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 2944173) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID2944173
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC Name2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1ccc(C(C)C)c(OCCN2CCc3ccccc3C2)c1.Cl
InChIInChI=1S/C21H27NO.ClH/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;1H
InChIKeyWIKUSGOCNWAGHW-UHFFFAOYSA-N
XLogP4.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82092299
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
CID 2924395
(1R)-1-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanamine
CID 82889440
2-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2195526
1-(4-chlorophenyl)-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine
CID 14519632
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine
CID 3398296
2-[2-(2-phenylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 1305271
2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 141020951
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 93302066
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 2944173) is 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1ccc(C(C)C)c(OCCN2CCc3ccccc3C2)c1.Cl.
What is the InChIKey of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is WIKUSGOCNWAGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.ClH/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;1H.
What are the key properties of 2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 345.91 g/mol, XLogP of 4.98, 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;hydrochloride is sourced from PubChem (CID 2944173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).