2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile

C15H20N2 — CID 132609346

IUPAC2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile
SMILESCCC1(CC)Cc2ccccc2C(CC#N)N1
InChIInChI=1S/C15H20N2/c1-3-15(4-2)11-12-7-5-6-8-13(12)14(17-15)9-10-16/h5-8,14,17H,3-4,9,11H2,1-2H3
InChIKeyOKPPPOWCXZMAFG-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.35
Rot. Bonds3

About 2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile

2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile (PubChem CID 132609346) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile
PubChem CID132609346
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile
SMILESCCC1(CC)Cc2ccccc2C(CC#N)N1
InChIInChI=1S/C15H20N2/c1-3-15(4-2)11-12-7-5-6-8-13(12)14(17-15)9-10-16/h5-8,14,17H,3-4,9,11H2,1-2H3
InChIKeyOKPPPOWCXZMAFG-UHFFFAOYSA-N
XLogP3.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile?
The IUPAC name of 2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile (CID 132609346) is 2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile?
The canonical SMILES for 2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile is CCC1(CC)Cc2ccccc2C(CC#N)N1.
What is the InChIKey of 2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile?
The InChIKey is OKPPPOWCXZMAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-3-15(4-2)11-12-7-5-6-8-13(12)14(17-15)9-10-16/h5-8,14,17H,3-4,9,11H2,1-2H3.
What are the key properties of 2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile?
2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethyl-2,4-dihydro-1H-isoquinolin-1-yl)acetonitrile is sourced from PubChem (CID 132609346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).