6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline

C23H28BrNO2 — CID 118681567

IUPAC6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(Br)c1
InChIInChI=1S/C23H28BrNO2/c1-16-3-6-23(22(24)13-16)27-15-19-5-4-18-14-25(10-7-21(18)17(19)2)20-8-11-26-12-9-20/h3-6,13,20H,7-12,14-15H2,1-2H3
InChIKeyONQCLLHKEMTEGA-UHFFFAOYSA-N
MW430.39 g/mol
LogP5.18
Rot. Bonds4

About 6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline

6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 118681567) has the molecular formula C23H28BrNO2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID118681567
Molecular FormulaC23H28BrNO2
Molecular Weight430.39 g/mol
Exact Mass429.13
IUPAC Name6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(Br)c1
InChIInChI=1S/C23H28BrNO2/c1-16-3-6-23(22(24)13-16)27-15-19-5-4-18-14-25(10-7-21(18)17(19)2)20-8-11-26-12-9-20/h3-6,13,20H,7-12,14-15H2,1-2H3
InChIKeyONQCLLHKEMTEGA-UHFFFAOYSA-N
XLogP5.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline (CID 118681567) is 6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline is Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(Br)c1.
What is the InChIKey of 6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is ONQCLLHKEMTEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO2/c1-16-3-6-23(22(24)13-16)27-15-19-5-4-18-14-25(10-7-21(18)17(19)2)20-8-11-26-12-9-20/h3-6,13,20H,7-12,14-15H2,1-2H3.
What are the key properties of 6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline?
6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 430.39 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-4-methylphenoxy)methyl]-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 118681567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).