6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

C21H25NO2 — CID 167861849

IUPAC6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cc2c(cc1-c1cccc(COC3CCOC3)c1)CNCC2
InChIInChI=1S/C21H25NO2/c1-15-9-17-5-7-22-12-19(17)11-21(15)18-4-2-3-16(10-18)13-24-20-6-8-23-14-20/h2-4,9-11,20,22H,5-8,12-14H2,1H3
InChIKeyIUBXEAQDLIJSPP-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.61
Rot. Bonds4

About 6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 167861849) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID167861849
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cc2c(cc1-c1cccc(COC3CCOC3)c1)CNCC2
InChIInChI=1S/C21H25NO2/c1-15-9-17-5-7-22-12-19(17)11-21(15)18-4-2-3-16(10-18)13-24-20-6-8-23-14-20/h2-4,9-11,20,22H,5-8,12-14H2,1H3
InChIKeyIUBXEAQDLIJSPP-UHFFFAOYSA-N
XLogP3.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(oxolan-3-yloxymethyl)phenyl]-1H-pyrazole
CID 166240164
4-[3-(oxolan-3-yloxymethyl)phenyl]-1,3-thiazol-2-amine
CID 155037577
3-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 164631097
3-[[(3S)-oxolan-3-yl]oxymethyl]benzaldehyde
CID 150049092
[3-(oxolan-3-yloxymethyl)phenyl]boronic acid
CID 63556694
4-methoxy-5-[3-(oxolan-3-yloxymethyl)phenyl]thiophene-2-carboxylic acid
CID 138032297
1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid
CID 167836268
3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
CID 114481616
3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane
CID 141396451
2-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenoxy]oxane
CID 155385050
3-[2-[3-(ethoxymethyl)phenyl]ethoxy]oxolane
CID 146544463
4-[(3-methylphenyl)methoxy]piperidine;hydrochloride
CID 45075442

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (CID 167861849) is 6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is Cc1cc2c(cc1-c1cccc(COC3CCOC3)c1)CNCC2.
What is the InChIKey of 6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is IUBXEAQDLIJSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-9-17-5-7-22-12-19(17)11-21(15)18-4-2-3-16(10-18)13-24-20-6-8-23-14-20/h2-4,9-11,20,22H,5-8,12-14H2,1H3.
What are the key properties of 6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 323.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 167861849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).