3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline

C17H19NO — CID 115104278

IUPAC3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCc1ccc(OCC2Cc3ccccc3CN2)cc1
InChIInChI=1S/C17H19NO/c1-13-6-8-17(9-7-13)19-12-16-10-14-4-2-3-5-15(14)11-18-16/h2-9,16,18H,10-12H2,1H3
InChIKeyWYBCHVPMDTXYKD-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.09
Rot. Bonds3

About 3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline

3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115104278) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID115104278
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCc1ccc(OCC2Cc3ccccc3CN2)cc1
InChIInChI=1S/C17H19NO/c1-13-6-8-17(9-7-13)19-12-16-10-14-4-2-3-5-15(14)11-18-16/h2-9,16,18H,10-12H2,1H3
InChIKeyWYBCHVPMDTXYKD-UHFFFAOYSA-N
XLogP3.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 115104278) is 3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline is Cc1ccc(OCC2Cc3ccccc3CN2)cc1.
What is the InChIKey of 3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is WYBCHVPMDTXYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-13-6-8-17(9-7-13)19-12-16-10-14-4-2-3-5-15(14)11-18-16/h2-9,16,18H,10-12H2,1H3.
What are the key properties of 3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 253.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115104278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).