(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile

C13H16N2 — CID 39161361

IUPAC(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
SMILESC[C@H](C#N)CN1CCc2ccccc2C1
InChIInChI=1S/C13H16N2/c1-11(8-14)9-15-7-6-12-4-2-3-5-13(12)10-15/h2-5,11H,6-7,9-10H2,1H3/t11-/m1/s1
InChIKeyZRTISBCGBZHVPY-LLVKDONJSA-N
MW200.28 g/mol
LogP2.20
Rot. Bonds2

About (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile

(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile (PubChem CID 39161361) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
PubChem CID39161361
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
SMILESC[C@H](C#N)CN1CCc2ccccc2C1
InChIInChI=1S/C13H16N2/c1-11(8-14)9-15-7-6-12-4-2-3-5-13(12)10-15/h2-5,11H,6-7,9-10H2,1H3/t11-/m1/s1
InChIKeyZRTISBCGBZHVPY-LLVKDONJSA-N
XLogP2.20
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylpropanenitrile
CID 43093243
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline
CID 82214226
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylbutan-1-amine
CID 142598065
(3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile
CID 102236165
2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82214268
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058
ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline
CID 158221381
2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 82215020
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile?
The IUPAC name of (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile (CID 39161361) is (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile is C[C@H](C#N)CN1CCc2ccccc2C1.
What is the InChIKey of (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile?
The InChIKey is ZRTISBCGBZHVPY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2/c1-11(8-14)9-15-7-6-12-4-2-3-5-13(12)10-15/h2-5,11H,6-7,9-10H2,1H3/t11-/m1/s1.
What are the key properties of (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile?
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile has a molecular weight of 200.28 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 39161361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).