7-bromo-1-butyl-3,4-dihydroisoquinoline

C13H16BrN — CID 15885180

IUPAC7-bromo-1-butyl-3,4-dihydroisoquinoline
SMILESCCCCC1=NCCc2ccc(Br)cc21
InChIInChI=1S/C13H16BrN/c1-2-3-4-13-12-9-11(14)6-5-10(12)7-8-15-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyQRLLXCDUSAQKTI-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.98
Rot. Bonds3

About 7-bromo-1-butyl-3,4-dihydroisoquinoline

7-bromo-1-butyl-3,4-dihydroisoquinoline (PubChem CID 15885180) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 7-bromo-1-butyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name7-bromo-1-butyl-3,4-dihydroisoquinoline
PubChem CID15885180
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name7-bromo-1-butyl-3,4-dihydroisoquinoline
SMILESCCCCC1=NCCc2ccc(Br)cc21
InChIInChI=1S/C13H16BrN/c1-2-3-4-13-12-9-11(14)6-5-10(12)7-8-15-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyQRLLXCDUSAQKTI-UHFFFAOYSA-N
XLogP3.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-butyl-3,4-dihydroisoquinoline?
The IUPAC name of 7-bromo-1-butyl-3,4-dihydroisoquinoline (CID 15885180) is 7-bromo-1-butyl-3,4-dihydroisoquinoline.
What is the SMILES notation for 7-bromo-1-butyl-3,4-dihydroisoquinoline?
The canonical SMILES for 7-bromo-1-butyl-3,4-dihydroisoquinoline is CCCCC1=NCCc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1-butyl-3,4-dihydroisoquinoline?
The InChIKey is QRLLXCDUSAQKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-2-3-4-13-12-9-11(14)6-5-10(12)7-8-15-13/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 7-bromo-1-butyl-3,4-dihydroisoquinoline?
7-bromo-1-butyl-3,4-dihydroisoquinoline has a molecular weight of 266.18 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-butyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 15885180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).