3,4-dibutyl-1-methylisoquinoline

C18H25N — CID 71619287

IUPAC3,4-dibutyl-1-methylisoquinoline
SMILESCCCCc1nc(C)c2ccccc2c1CCCC
InChIInChI=1S/C18H25N/c1-4-6-10-17-16-12-9-8-11-15(16)14(3)19-18(17)13-7-5-2/h8-9,11-12H,4-7,10,13H2,1-3H3
InChIKeyJKBKXXIWPUMWAA-UHFFFAOYSA-N
MW255.40 g/mol
LogP5.23
Rot. Bonds6

About 3,4-dibutyl-1-methylisoquinoline

3,4-dibutyl-1-methylisoquinoline (PubChem CID 71619287) has the molecular formula C18H25N and a molecular weight of 255.40 g/mol. Its IUPAC name is 3,4-dibutyl-1-methylisoquinoline.

Molecular Properties

Compound Name3,4-dibutyl-1-methylisoquinoline
PubChem CID71619287
Molecular FormulaC18H25N
Molecular Weight255.40 g/mol
Exact Mass255.20
IUPAC Name3,4-dibutyl-1-methylisoquinoline
SMILESCCCCc1nc(C)c2ccccc2c1CCCC
InChIInChI=1S/C18H25N/c1-4-6-10-17-16-12-9-8-11-15(16)14(3)19-18(17)13-7-5-2/h8-9,11-12H,4-7,10,13H2,1-3H3
InChIKeyJKBKXXIWPUMWAA-UHFFFAOYSA-N
XLogP5.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-3,4-dipropylisoquinoline
CID 44606949
3-ethyl-1-methyl-4-propylisoquinoline
CID 153439364
9,10-dibutylanthracene
CID 605822
4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline
CID 71619397
9-butyl-10-methylanthracene
CID 22754688
9-butylacridine
CID 606127
1,2,3,4,6,11-hexabutyltetracene
CID 102079773
2,3-dibutylquinoxaline
CID 14641798
4-chloro-2,3-didecylquinoline
CID 141080010
1,2,4,6-tetramethyl-3-pentylphenanthridine
CID 157487079
4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline
CID 138972872
1,2,3,4-tetrabutylpentacene
CID 22061721

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-1-methylisoquinoline?
The IUPAC name of 3,4-dibutyl-1-methylisoquinoline (CID 71619287) is 3,4-dibutyl-1-methylisoquinoline.
What is the SMILES notation for 3,4-dibutyl-1-methylisoquinoline?
The canonical SMILES for 3,4-dibutyl-1-methylisoquinoline is CCCCc1nc(C)c2ccccc2c1CCCC.
What is the InChIKey of 3,4-dibutyl-1-methylisoquinoline?
The InChIKey is JKBKXXIWPUMWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N/c1-4-6-10-17-16-12-9-8-11-15(16)14(3)19-18(17)13-7-5-2/h8-9,11-12H,4-7,10,13H2,1-3H3.
What are the key properties of 3,4-dibutyl-1-methylisoquinoline?
3,4-dibutyl-1-methylisoquinoline has a molecular weight of 255.40 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-1-methylisoquinoline is sourced from PubChem (CID 71619287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).