3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile

C14H16N2O — CID 116995625

IUPAC3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile
SMILESCN1CCc2ccccc2C1C1(C#N)COC1
InChIInChI=1S/C14H16N2O/c1-16-7-6-11-4-2-3-5-12(11)13(16)14(8-15)9-17-10-14/h2-5,13H,6-7,9-10H2,1H3
InChIKeyDTOCTSKPKOTFKH-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.76
Rot. Bonds1

About 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile

3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile (PubChem CID 116995625) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile
PubChem CID116995625
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile
SMILESCN1CCc2ccccc2C1C1(C#N)COC1
InChIInChI=1S/C14H16N2O/c1-16-7-6-11-4-2-3-5-12(11)13(16)14(8-15)9-17-10-14/h2-5,13H,6-7,9-10H2,1H3
InChIKeyDTOCTSKPKOTFKH-UHFFFAOYSA-N
XLogP1.76
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carboxylic acid
CID 116995626
1-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)cyclopentan-1-ol
CID 11172302
2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile
CID 116995595
2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995589
(5S)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-amine
CID 141299186
1-(furan-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 15056816
1-(1,2,3,4-tetrahydronaphthalen-1-yl)cyclopropane-1-carbonitrile
CID 18975701
(1S)-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 129266150
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645
2-methyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 23568852
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
1-cyclohexa-1,2,3,5-tetraen-1-yl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 143478570

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile?
The IUPAC name of 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile (CID 116995625) is 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile is CN1CCc2ccccc2C1C1(C#N)COC1.
What is the InChIKey of 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile?
The InChIKey is DTOCTSKPKOTFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-16-7-6-11-4-2-3-5-12(11)13(16)14(8-15)9-17-10-14/h2-5,13H,6-7,9-10H2,1H3.
What are the key properties of 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile?
3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile has a molecular weight of 228.29 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile is sourced from PubChem (CID 116995625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).