2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile

C19H18N2 — CID 7322704

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile
SMILESCC1(C)Cc2ccccc2C(C(C#N)c2ccccc2)=N1
InChIInChI=1S/C19H18N2/c1-19(2)12-15-10-6-7-11-16(15)18(21-19)17(13-20)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3
InChIKeyCIHOROOXIAYHTG-UHFFFAOYSA-N
MW274.37 g/mol
LogP4.12
Rot. Bonds2

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile (PubChem CID 7322704) has the molecular formula C19H18N2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile
PubChem CID7322704
Molecular FormulaC19H18N2
Molecular Weight274.37 g/mol
Exact Mass274.15
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile
SMILESCC1(C)Cc2ccccc2C(C(C#N)c2ccccc2)=N1
InChIInChI=1S/C19H18N2/c1-19(2)12-15-10-6-7-11-16(15)18(21-19)17(13-20)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3
InChIKeyCIHOROOXIAYHTG-UHFFFAOYSA-N
XLogP4.12
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
CID 7000503
(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 6947421
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
CID 22290602
1,3,3-trimethyl-4H-isoquinoline;hydrochloride
CID 52995067
ethane;1,3,3-trimethyl-4H-isoquinoline
CID 91378568
methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 7474764
ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate
CID 7453181
acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline
CID 160765627
3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide
CID 7319125
3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline
CID 846389
2-[4-[hydroxy(phenyl)methyl]phenyl]-2-phenylacetonitrile
CID 2764122
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide
CID 91546533

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile (CID 7322704) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile is CC1(C)Cc2ccccc2C(C(C#N)c2ccccc2)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile?
The InChIKey is CIHOROOXIAYHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2/c1-19(2)12-15-10-6-7-11-16(15)18(21-19)17(13-20)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile has a molecular weight of 274.37 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile is sourced from PubChem (CID 7322704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).