3,3-diethyl-2H-isoquinoline

C13H17N — CID 164890311

IUPAC3,3-diethyl-2H-isoquinoline
SMILESCCC1(CC)C=c2ccccc2=CN1
InChIInChI=1S/C13H17N/c1-3-13(4-2)9-11-7-5-6-8-12(11)10-14-13/h5-10,14H,3-4H2,1-2H3
InChIKeyMUGMYAHDDSIYFG-UHFFFAOYSA-N
MW187.29 g/mol
LogP1.37
Rot. Bonds2

About 3,3-diethyl-2H-isoquinoline

3,3-diethyl-2H-isoquinoline (PubChem CID 164890311) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3,3-diethyl-2H-isoquinoline.

Molecular Properties

Compound Name3,3-diethyl-2H-isoquinoline
PubChem CID164890311
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3,3-diethyl-2H-isoquinoline
SMILESCCC1(CC)C=c2ccccc2=CN1
InChIInChI=1S/C13H17N/c1-3-13(4-2)9-11-7-5-6-8-12(11)10-14-13/h5-10,14H,3-4H2,1-2H3
InChIKeyMUGMYAHDDSIYFG-UHFFFAOYSA-N
XLogP1.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-Dimethylisoquinoline
CID 129780060
10-fluoro-1H-benzo[i]quinoline
CID 87634100
2,2-diethyl-5-fluoro-1H-pyridine
CID 138478316
2-Isobutyl-2,4-diisopropylpyridine
CID 129675219
1,4,4a,8a-Tetrahydroquinoline
CID 18696596
3-Ethyl-1,5,8,8a-tetrahydroquinoline
CID 20077542
2,2-ditert-butyl-4-methyl-1H-pyridine
CID 21253935
2-ethyl-2-methyl-1H-pyridine
CID 21692179
2-ethyl-2,5-dimethyl-1H-pyridine
CID 23162595
1-ethyl-N-methylcyclohexa-2,4-dien-1-amine
CID 53419505
4a,5,12,12a-Tetrahydrobenzo[c][1]benzazocine
CID 57240146
2,2-di(propan-2-yl)-1H-pyridine
CID 58056019

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-2H-isoquinoline?
The IUPAC name of 3,3-diethyl-2H-isoquinoline (CID 164890311) is 3,3-diethyl-2H-isoquinoline.
What is the SMILES notation for 3,3-diethyl-2H-isoquinoline?
The canonical SMILES for 3,3-diethyl-2H-isoquinoline is CCC1(CC)C=c2ccccc2=CN1.
What is the InChIKey of 3,3-diethyl-2H-isoquinoline?
The InChIKey is MUGMYAHDDSIYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-3-13(4-2)9-11-7-5-6-8-12(11)10-14-13/h5-10,14H,3-4H2,1-2H3.
What are the key properties of 3,3-diethyl-2H-isoquinoline?
3,3-diethyl-2H-isoquinoline has a molecular weight of 187.29 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-2H-isoquinoline is sourced from PubChem (CID 164890311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).