1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

C17H18BrNO — CID 65325379

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc(Br)c(CC2NCCc3ccccc32)c1
InChIInChI=1S/C17H18BrNO/c1-20-14-6-7-16(18)13(10-14)11-17-15-5-3-2-4-12(15)8-9-19-17/h2-7,10,17,19H,8-9,11H2,1H3
InChIKeyPNBGAYWGBMOKDR-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.89
Rot. Bonds3

About 1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 65325379) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID65325379
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc(Br)c(CC2NCCc3ccccc32)c1
InChIInChI=1S/C17H18BrNO/c1-20-14-6-7-16(18)13(10-14)11-17-15-5-3-2-4-12(15)8-9-19-17/h2-7,10,17,19H,8-9,11H2,1H3
InChIKeyPNBGAYWGBMOKDR-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 65325379) is 1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline is COc1ccc(Br)c(CC2NCCc3ccccc32)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is PNBGAYWGBMOKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-20-14-6-7-16(18)13(10-14)11-17-15-5-3-2-4-12(15)8-9-19-17/h2-7,10,17,19H,8-9,11H2,1H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 332.24 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 65325379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).