2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile

C16H22N2 — CID 154403125

IUPAC2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESCCC1c2ccc(C#N)cc2CCN1C(C)(C)C
InChIInChI=1S/C16H22N2/c1-5-15-14-7-6-12(11-17)10-13(14)8-9-18(15)16(2,3)4/h6-7,10,15H,5,8-9H2,1-4H3
InChIKeyUCBADECMIAPYHR-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.67
Rot. Bonds1

About 2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile

2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile (PubChem CID 154403125) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile
PubChem CID154403125
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESCCC1c2ccc(C#N)cc2CCN1C(C)(C)C
InChIInChI=1S/C16H22N2/c1-5-15-14-7-6-12(11-17)10-13(14)8-9-18(15)16(2,3)4/h6-7,10,15H,5,8-9H2,1-4H3
InChIKeyUCBADECMIAPYHR-UHFFFAOYSA-N
XLogP3.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile
CID 91095644
7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 68735358
1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-indene-5-carbonitrile
CID 67456419
5,6-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 118900077
5-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 131174975
1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile
CID 154193215
3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile
CID 7692709
3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile
CID 67160773
2-methanidyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 58778089
CID 89059815
CID 89059815
2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile
CID 154957532
1-hydroxy-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 154531997

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The IUPAC name of 2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile (CID 154403125) is 2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The canonical SMILES for 2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile is CCC1c2ccc(C#N)cc2CCN1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The InChIKey is UCBADECMIAPYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-5-15-14-7-6-12(11-17)10-13(14)8-9-18(15)16(2,3)4/h6-7,10,15H,5,8-9H2,1-4H3.
What are the key properties of 2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 154403125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).