1,3-diethyl-1-methylbenzo[de]isoquinoline

C17H19N — CID 141189562

IUPAC1,3-diethyl-1-methylbenzo[de]isoquinoline
SMILESCCC1=NC(C)(CC)c2cccc3cccc1c23
InChIInChI=1S/C17H19N/c1-4-15-13-10-6-8-12-9-7-11-14(16(12)13)17(3,5-2)18-15/h6-11H,4-5H2,1-3H3
InChIKeyPNZFJRVXGYSJNU-UHFFFAOYSA-N
MW237.35 g/mol
LogP4.68
Rot. Bonds2

About 1,3-diethyl-1-methylbenzo[de]isoquinoline

1,3-diethyl-1-methylbenzo[de]isoquinoline (PubChem CID 141189562) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is 1,3-diethyl-1-methylbenzo[de]isoquinoline.

Molecular Properties

Compound Name1,3-diethyl-1-methylbenzo[de]isoquinoline
PubChem CID141189562
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name1,3-diethyl-1-methylbenzo[de]isoquinoline
SMILESCCC1=NC(C)(CC)c2cccc3cccc1c23
InChIInChI=1S/C17H19N/c1-4-15-13-10-6-8-12-9-7-11-14(16(12)13)17(3,5-2)18-15/h6-11H,4-5H2,1-3H3
InChIKeyPNZFJRVXGYSJNU-UHFFFAOYSA-N
XLogP4.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethyl-1,3-dimethylisoindole
CID 58651835
12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164748888
9-bromo-7,7-dimethylbenzo[a]phenalene
CID 118532943
2,9-dimethylpentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene
CID 143109674
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene
CID 171742619
(7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid
CID 140780244
7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
CID 164748474
2-ethyl-3-methyl-2λ4-thiatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene
CID 163800647
nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene
CID 101134797
8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene
CID 123897654

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-1-methylbenzo[de]isoquinoline?
The IUPAC name of 1,3-diethyl-1-methylbenzo[de]isoquinoline (CID 141189562) is 1,3-diethyl-1-methylbenzo[de]isoquinoline.
What is the SMILES notation for 1,3-diethyl-1-methylbenzo[de]isoquinoline?
The canonical SMILES for 1,3-diethyl-1-methylbenzo[de]isoquinoline is CCC1=NC(C)(CC)c2cccc3cccc1c23.
What is the InChIKey of 1,3-diethyl-1-methylbenzo[de]isoquinoline?
The InChIKey is PNZFJRVXGYSJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N/c1-4-15-13-10-6-8-12-9-7-11-14(16(12)13)17(3,5-2)18-15/h6-11H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-1-methylbenzo[de]isoquinoline?
1,3-diethyl-1-methylbenzo[de]isoquinoline has a molecular weight of 237.35 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-1-methylbenzo[de]isoquinoline is sourced from PubChem (CID 141189562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).