2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile

C18H18N2 — CID 24757230

IUPAC2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCCN1CCc2c(cc(C#N)cc2-c2ccccc2)C1
InChIInChI=1S/C18H18N2/c1-2-20-9-8-17-16(13-20)10-14(12-19)11-18(17)15-6-4-3-5-7-15/h3-7,10-11H,2,8-9,13H2,1H3
InChIKeyRJJAEDCLLHPOMV-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.60
Rot. Bonds2

About 2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile

2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 24757230) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
PubChem CID24757230
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
SMILESCCN1CCc2c(cc(C#N)cc2-c2ccccc2)C1
InChIInChI=1S/C18H18N2/c1-2-20-9-8-17-16(13-20)10-14(12-19)11-18(17)15-6-4-3-5-7-15/h3-7,10-11H,2,8-9,13H2,1H3
InChIKeyRJJAEDCLLHPOMV-UHFFFAOYSA-N
XLogP3.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The IUPAC name of 2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 24757230) is 2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile.
What is the SMILES notation for 2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The canonical SMILES for 2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is CCN1CCc2c(cc(C#N)cc2-c2ccccc2)C1.
What is the InChIKey of 2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
The InChIKey is RJJAEDCLLHPOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-2-20-9-8-17-16(13-20)10-14(12-19)11-18(17)15-6-4-3-5-7-15/h3-7,10-11H,2,8-9,13H2,1H3.
What are the key properties of 2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile?
2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 262.36 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 24757230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).