6-bromo-1-[(4-butylphenyl)methyl]isoquinoline

C20H20BrN — CID 59715711

IUPAC6-bromo-1-[(4-butylphenyl)methyl]isoquinoline
SMILESCCCCc1ccc(Cc2nccc3cc(Br)ccc23)cc1
InChIInChI=1S/C20H20BrN/c1-2-3-4-15-5-7-16(8-6-15)13-20-19-10-9-18(21)14-17(19)11-12-22-20/h5-12,14H,2-4,13H2,1H3
InChIKeyRXTVACKYJGAMLC-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.93
Rot. Bonds5

About 6-bromo-1-[(4-butylphenyl)methyl]isoquinoline

6-bromo-1-[(4-butylphenyl)methyl]isoquinoline (PubChem CID 59715711) has the molecular formula C20H20BrN and a molecular weight of 354.29 g/mol. Its IUPAC name is 6-bromo-1-[(4-butylphenyl)methyl]isoquinoline.

Molecular Properties

Compound Name6-bromo-1-[(4-butylphenyl)methyl]isoquinoline
PubChem CID59715711
Molecular FormulaC20H20BrN
Molecular Weight354.29 g/mol
Exact Mass353.08
IUPAC Name6-bromo-1-[(4-butylphenyl)methyl]isoquinoline
SMILESCCCCc1ccc(Cc2nccc3cc(Br)ccc23)cc1
InChIInChI=1S/C20H20BrN/c1-2-3-4-15-5-7-16(8-6-15)13-20-19-10-9-18(21)14-17(19)11-12-22-20/h5-12,14H,2-4,13H2,1H3
InChIKeyRXTVACKYJGAMLC-UHFFFAOYSA-N
XLogP5.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine
CID 59715592
1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline
CID 59715584
2-bromo-7-[2-(4-butylphenyl)ethynyl]phenanthrene
CID 156761539
1-[(4-ethylphenyl)methyl]isoquinoline
CID 59715703
N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide
CID 91234571
1-bromo-6-propylisoquinoline
CID 82276403
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
6-bromo-1-methylisoquinoline
CID 74889121
1-(7-butylisoquinolin-1-yl)-2-methylpropan-2-amine
CID 82577214
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid
CID 174406103

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4-butylphenyl)methyl]isoquinoline?
The IUPAC name of 6-bromo-1-[(4-butylphenyl)methyl]isoquinoline (CID 59715711) is 6-bromo-1-[(4-butylphenyl)methyl]isoquinoline.
What is the SMILES notation for 6-bromo-1-[(4-butylphenyl)methyl]isoquinoline?
The canonical SMILES for 6-bromo-1-[(4-butylphenyl)methyl]isoquinoline is CCCCc1ccc(Cc2nccc3cc(Br)ccc23)cc1.
What is the InChIKey of 6-bromo-1-[(4-butylphenyl)methyl]isoquinoline?
The InChIKey is RXTVACKYJGAMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN/c1-2-3-4-15-5-7-16(8-6-15)13-20-19-10-9-18(21)14-17(19)11-12-22-20/h5-12,14H,2-4,13H2,1H3.
What are the key properties of 6-bromo-1-[(4-butylphenyl)methyl]isoquinoline?
6-bromo-1-[(4-butylphenyl)methyl]isoquinoline has a molecular weight of 354.29 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4-butylphenyl)methyl]isoquinoline is sourced from PubChem (CID 59715711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).