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

C14H18N2 — CID 116995595

IUPAC2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile
SMILESCN1CCc2ccccc2C1C(C)(C)C#N
InChIInChI=1S/C14H18N2/c1-14(2,10-15)13-12-7-5-4-6-11(12)8-9-16(13)3/h4-7,13H,8-9H2,1-3H3
InChIKeySXKORWYEQNWWPC-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.77
Rot. Bonds1

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

2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile (PubChem CID 116995595) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile
PubChem CID116995595
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile
SMILESCN1CCc2ccccc2C1C(C)(C)C#N
InChIInChI=1S/C14H18N2/c1-14(2,10-15)13-12-7-5-4-6-11(12)8-9-16(13)3/h4-7,13H,8-9H2,1-3H3
InChIKeySXKORWYEQNWWPC-UHFFFAOYSA-N
XLogP2.77
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanoate
CID 116995594
2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995589
3-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)oxetane-3-carbonitrile
CID 116995625
1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 162415451
(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
1-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)cyclopentan-1-ol
CID 11172302
(1R)-1,2-ditert-butyl-1,3-dihydroisoindole
CID 146435754
1,2-ditert-butyl-3,4-dihydro-1H-isoquinoline;1,2-ditert-butylpiperidine
CID 158171713
2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 46933099
1-(furan-2-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 15056816

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile?
The IUPAC name of 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile (CID 116995595) is 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile.
What is the SMILES notation for 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile?
The canonical SMILES for 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile is CN1CCc2ccccc2C1C(C)(C)C#N.
What is the InChIKey of 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile?
The InChIKey is SXKORWYEQNWWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-14(2,10-15)13-12-7-5-4-6-11(12)8-9-16(13)3/h4-7,13H,8-9H2,1-3H3.
What are the key properties of 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile?
2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile has a molecular weight of 214.31 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile is sourced from PubChem (CID 116995595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).