1-dodecan-2-yl-2H-isoindole

C20H31N — CID 173177351

IUPAC1-dodecan-2-yl-2H-isoindole
SMILESCCCCCCCCCCC(C)c1[nH]cc2ccccc12
InChIInChI=1S/C20H31N/c1-3-4-5-6-7-8-9-10-13-17(2)20-19-15-12-11-14-18(19)16-21-20/h11-12,14-17,21H,3-10,13H2,1-2H3
InChIKeyNBMSGGHBSMGGES-UHFFFAOYSA-N
MW285.48 g/mol
LogP6.80
Rot. Bonds10

About 1-dodecan-2-yl-2H-isoindole

1-dodecan-2-yl-2H-isoindole (PubChem CID 173177351) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is 1-dodecan-2-yl-2H-isoindole.

Molecular Properties

Compound Name1-dodecan-2-yl-2H-isoindole
PubChem CID173177351
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name1-dodecan-2-yl-2H-isoindole
SMILESCCCCCCCCCCC(C)c1[nH]cc2ccccc12
InChIInChI=1S/C20H31N/c1-3-4-5-6-7-8-9-10-13-17(2)20-19-15-12-11-14-18(19)16-21-20/h11-12,14-17,21H,3-10,13H2,1-2H3
InChIKeyNBMSGGHBSMGGES-UHFFFAOYSA-N
XLogP6.80
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-decan-2-yl-2H-isoindole
CID 173176942
1-undecan-2-yl-2H-isoindole
CID 173176533
1-hexyl-2H-isoindole
CID 91174886
heptane;phenanthrene
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1-tetracosan-9-ylnaphthalene
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1-hexadecan-6-ylnaphthalene
CID 14029925
1-undecan-2-yl-9H-carbazole
CID 173176720
1-(2-methylhexadecyl)naphthalene
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5-heptan-2-yl-3-(1H-indol-3-yl)-1,2,4-oxadiazole
CID 137255750
1-naphthalen-1-ylnonan-2-ol
CID 19902465
1-methyl-2-tetradecan-2-ylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1-dodecan-2-yl-2H-isoindole?
The IUPAC name of 1-dodecan-2-yl-2H-isoindole (CID 173177351) is 1-dodecan-2-yl-2H-isoindole.
What is the SMILES notation for 1-dodecan-2-yl-2H-isoindole?
The canonical SMILES for 1-dodecan-2-yl-2H-isoindole is CCCCCCCCCCC(C)c1[nH]cc2ccccc12.
What is the InChIKey of 1-dodecan-2-yl-2H-isoindole?
The InChIKey is NBMSGGHBSMGGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N/c1-3-4-5-6-7-8-9-10-13-17(2)20-19-15-12-11-14-18(19)16-21-20/h11-12,14-17,21H,3-10,13H2,1-2H3.
What are the key properties of 1-dodecan-2-yl-2H-isoindole?
1-dodecan-2-yl-2H-isoindole has a molecular weight of 285.48 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecan-2-yl-2H-isoindole is sourced from PubChem (CID 173177351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).