5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline

C13H18BrN — CID 110457354

IUPAC5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Br)c2c(c1)CN(C(C)C)CC2
InChIInChI=1S/C13H18BrN/c1-9(2)15-5-4-12-11(8-15)6-10(3)7-13(12)14/h6-7,9H,4-5,8H2,1-3H3
InChIKeyROFJNXXPJYSSQT-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.52
Rot. Bonds1

About 5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline

5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 110457354) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID110457354
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Br)c2c(c1)CN(C(C)C)CC2
InChIInChI=1S/C13H18BrN/c1-9(2)15-5-4-12-11(8-15)6-10(3)7-13(12)14/h6-7,9H,4-5,8H2,1-3H3
InChIKeyROFJNXXPJYSSQT-UHFFFAOYSA-N
XLogP3.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline (CID 110457354) is 5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline is Cc1cc(Br)c2c(c1)CN(C(C)C)CC2.
What is the InChIKey of 5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ROFJNXXPJYSSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-9(2)15-5-4-12-11(8-15)6-10(3)7-13(12)14/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline?
5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 268.20 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110457354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).