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

C16H16BrNO — CID 115104305

IUPAC4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESBrc1cccc(OCC2CNCc3ccccc32)c1
InChIInChI=1S/C16H16BrNO/c17-14-5-3-6-15(8-14)19-11-13-10-18-9-12-4-1-2-7-16(12)13/h1-8,13,18H,9-11H2
InChIKeyRRGGSKXVFXMXGA-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.71
Rot. Bonds3

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

4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115104305) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID115104305
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESBrc1cccc(OCC2CNCc3ccccc32)c1
InChIInChI=1S/C16H16BrNO/c17-14-5-3-6-15(8-14)19-11-13-10-18-9-12-4-1-2-7-16(12)13/h1-8,13,18H,9-11H2
InChIKeyRRGGSKXVFXMXGA-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(phenoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104294
2-[(3-bromophenoxy)methyl]-2,3-dihydro-1H-indole
CID 115104079
3-[(3-bromophenoxy)methyl]pyrrolidine
CID 56830201
2-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroquinoline
CID 115104442
4-[(3-cyclopropyloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 114522674
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 65262476
3-[(3-chlorophenoxy)methyl]-2,3-dihydro-1H-indole
CID 115104047
7-[(4-bromo-3-fluorophenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419906
1-bromo-3-[3-(cyclopropylmethoxy)phenoxy]benzene
CID 175036733
3-(1,2,3,4-tetrahydroisoquinolin-4-yl)propan-1-ol
CID 115105105
1-[(3-methoxyphenoxy)methyl]-2,3-dihydro-1H-isoindole
CID 115104616

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 115104305) is 4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline is Brc1cccc(OCC2CNCc3ccccc32)c1.
What is the InChIKey of 4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RRGGSKXVFXMXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c17-14-5-3-6-15(8-14)19-11-13-10-18-9-12-4-1-2-7-16(12)13/h1-8,13,18H,9-11H2.
What are the key properties of 4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline?
4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 318.21 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenoxy)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115104305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).