3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile

C15H17N3 — CID 104587163

IUPAC3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCc1cncc2ccccc12
InChIInChI=1S/C15H17N3/c1-15(2,10-16)11-18-9-13-8-17-7-12-5-3-4-6-14(12)13/h3-8,18H,9,11H2,1-2H3
InChIKeyARBHNRWWTFMYOS-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.87
Rot. Bonds4

About 3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile

3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile (PubChem CID 104587163) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile
PubChem CID104587163
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCc1cncc2ccccc12
InChIInChI=1S/C15H17N3/c1-15(2,10-16)11-18-9-13-8-17-7-12-5-3-4-6-14(12)13/h3-8,18H,9,11H2,1-2H3
InChIKeyARBHNRWWTFMYOS-UHFFFAOYSA-N
XLogP2.87
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 115884762
2,2-dimethyl-3-[(2-methylphenyl)methylamino]propanenitrile
CID 104587184
1-(4-ethylphenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 103823450
ethane;2-isoquinolin-4-ylacetonitrile
CID 171567075
3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748569
N-(isoquinolin-4-ylmethyl)-2-phenylpropan-1-amine
CID 115748187
3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 104503865
4-[(isoquinolin-4-ylmethylamino)methyl]phenol
CID 115748371
1-(4-fluorophenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 115748158
2-cyclobutyl-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748530
2,2-dimethyl-6-(naphthalen-1-ylmethylamino)hexanenitrile
CID 106709273
N-(isoquinolin-4-ylmethyl)-5-methylhexan-1-amine
CID 115748477

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile (CID 104587163) is 3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile is CC(C)(C#N)CNCc1cncc2ccccc12.
What is the InChIKey of 3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile?
The InChIKey is ARBHNRWWTFMYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-15(2,10-16)11-18-9-13-8-17-7-12-5-3-4-6-14(12)13/h3-8,18H,9,11H2,1-2H3.
What are the key properties of 3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile?
3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile has a molecular weight of 239.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-4-ylmethylamino)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104587163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).