2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline

C16H16BrN — CID 22200134

IUPAC2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESBrc1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H16BrN/c17-16-7-5-13(6-8-16)11-18-10-9-14-3-1-2-4-15(14)12-18/h1-8H,9-12H2
InChIKeyISJZGRQVGBDNMU-UHFFFAOYSA-N
MW302.22 g/mol
LogP4.01
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 22200134) has the molecular formula C16H16BrN and a molecular weight of 302.22 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID22200134
Molecular FormulaC16H16BrN
Molecular Weight302.22 g/mol
Exact Mass301.05
IUPAC Name2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESBrc1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C16H16BrN/c17-16-7-5-13(6-8-16)11-18-10-9-14-3-1-2-4-15(14)12-18/h1-8H,9-12H2
InChIKeyISJZGRQVGBDNMU-UHFFFAOYSA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 22200134) is 2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline is Brc1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ISJZGRQVGBDNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN/c17-16-7-5-13(6-8-16)11-18-10-9-14-3-1-2-4-15(14)12-18/h1-8H,9-12H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 302.22 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 22200134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).