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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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 66419895
(1R,2R)-1,2-dichloro-2-methyl-1,3-dihydroindene
CID 146168714
(1S)-2,2-diethyl-1,3-dihydroinden-1-amine
CID 139524434
N,3,3-trimethyl-2,4-dihydro-1H-naphthalen-1-amine
CID 84618813
2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604807
N-[2-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 147490367
(1S)-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 40527795
(1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone
CID 176535141
(1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline
CID 118274759
(2R,2aR,7aR)-7a-hydroxy-1,2,2a,7-tetrahydrocyclobuta[a]indene-2-carbonitrile
CID 10241516
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanenitrile
CID 43652102
ethane;2-ethyl-1-methyl-2-propyl-1,3-dihydroindene;methane
CID 155690390

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).