4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline

C20H20FN — CID 71619397

IUPAC4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline
SMILESCCCCc1c(-c2ccc(F)cc2)nc(C)c2ccccc12
InChIInChI=1S/C20H20FN/c1-3-4-7-19-18-9-6-5-8-17(18)14(2)22-20(19)15-10-12-16(21)13-11-15/h5-6,8-13H,3-4,7H2,1-2H3
InChIKeyOTAJCZLWVKWULR-UHFFFAOYSA-N
MW293.39 g/mol
LogP5.69
Rot. Bonds4

About 4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline

4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline (PubChem CID 71619397) has the molecular formula C20H20FN and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline.

Molecular Properties

Compound Name4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline
PubChem CID71619397
Molecular FormulaC20H20FN
Molecular Weight293.39 g/mol
Exact Mass293.16
IUPAC Name4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline
SMILESCCCCc1c(-c2ccc(F)cc2)nc(C)c2ccccc12
InChIInChI=1S/C20H20FN/c1-3-4-7-19-18-9-6-5-8-17(18)14(2)22-20(19)15-10-12-16(21)13-11-15/h5-6,8-13H,3-4,7H2,1-2H3
InChIKeyOTAJCZLWVKWULR-UHFFFAOYSA-N
XLogP5.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.39
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dibutyl-1-methylisoquinoline
CID 71619287
4-ethyl-1-methyl-3-phenylisoquinoline
CID 44606951
9,10-dibutylanthracene
CID 605822
4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline
CID 138972872
1-methyl-3,4-dipropylisoquinoline
CID 44606949
9-butyl-10-methylanthracene
CID 22754688
9-butylacridine
CID 606127
2-[2-(4-fluorophenyl)-4-methylquinolin-3-yl]acetic acid
CID 18073377
3-ethyl-1-methyl-4-propylisoquinoline
CID 153439364
1,2,4,6-tetramethyl-3-pentylphenanthridine
CID 157487079
1,2,3,4,6,11-hexabutyltetracene
CID 102079773
2-(4-fluorophenyl)-3,4,5,6-tetramethylpyridine
CID 162298886

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline?
The IUPAC name of 4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline (CID 71619397) is 4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline.
What is the SMILES notation for 4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline?
The canonical SMILES for 4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline is CCCCc1c(-c2ccc(F)cc2)nc(C)c2ccccc12.
What is the InChIKey of 4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline?
The InChIKey is OTAJCZLWVKWULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN/c1-3-4-7-19-18-9-6-5-8-17(18)14(2)22-20(19)15-10-12-16(21)13-11-15/h5-6,8-13H,3-4,7H2,1-2H3.
What are the key properties of 4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline?
4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline has a molecular weight of 293.39 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline is sourced from PubChem (CID 71619397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).