3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile

C21H24N2 — CID 70906125

IUPAC3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
SMILESCC(C)(C)c1cccc2c1CCN(Cc1cccc(C#N)c1)C2
InChIInChI=1S/C21H24N2/c1-21(2,3)20-9-5-8-18-15-23(11-10-19(18)20)14-17-7-4-6-16(12-17)13-22/h4-9,12H,10-11,14-15H2,1-3H3
InChIKeyFHIACGWMVGABPA-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.41
Rot. Bonds2

About 3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile

3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile (PubChem CID 70906125) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
PubChem CID70906125
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
SMILESCC(C)(C)c1cccc2c1CCN(Cc1cccc(C#N)c1)C2
InChIInChI=1S/C21H24N2/c1-21(2,3)20-9-5-8-18-15-23(11-10-19(18)20)14-17-7-4-6-16(12-17)13-22/h4-9,12H,10-11,14-15H2,1-3H3
InChIKeyFHIACGWMVGABPA-UHFFFAOYSA-N
XLogP4.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114522523
3-[[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile;dihydrochloride
CID 171689891
6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 59128955
3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile
CID 165073075
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[(2-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile
CID 82098398
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926
3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 5217862
3-[[2-(4-aminophenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
CID 135865755
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile (CID 70906125) is 3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile is CC(C)(C)c1cccc2c1CCN(Cc1cccc(C#N)c1)C2.
What is the InChIKey of 3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
The InChIKey is FHIACGWMVGABPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c1-21(2,3)20-9-5-8-18-15-23(11-10-19(18)20)14-17-7-4-6-16(12-17)13-22/h4-9,12H,10-11,14-15H2,1-3H3.
What are the key properties of 3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile?
3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile has a molecular weight of 304.44 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 70906125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).