2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile

C15H15N3 — CID 104504229

IUPAC2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile
SMILESN#CC(NCC1CC1)c1cncc2ccccc12
InChIInChI=1S/C15H15N3/c16-7-15(18-8-11-5-6-11)14-10-17-9-12-3-1-2-4-13(12)14/h1-4,9-11,15,18H,5-6,8H2
InChIKeyUEKZLJCVPKXGCJ-UHFFFAOYSA-N
MW237.31 g/mol
LogP2.80
Rot. Bonds4

About 2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile

2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile (PubChem CID 104504229) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile
PubChem CID104504229
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile
SMILESN#CC(NCC1CC1)c1cncc2ccccc12
InChIInChI=1S/C15H15N3/c16-7-15(18-8-11-5-6-11)14-10-17-9-12-3-1-2-4-13(12)14/h1-4,9-11,15,18H,5-6,8H2
InChIKeyUEKZLJCVPKXGCJ-UHFFFAOYSA-N
XLogP2.80
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylmethylamino)-2-(2-ethylphenyl)acetonitrile
CID 62414881
2-(cyclopropylmethylamino)-2-pyridin-3-ylacetonitrile
CID 60995530
2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile
CID 104504207
2-(cyclopropylmethylamino)-2-quinolin-6-ylacetonitrile
CID 63969155
2-cycloheptyl-1-isoquinolin-4-ylethanol
CID 115798049
2-(cyclopropylamino)-2-isoquinolin-4-ylethanol
CID 113420191
cyclopropyl(isoquinolin-4-yl)methanamine
CID 63939976
3-cyclopentyl-1-isoquinolin-4-ylpropan-1-amine
CID 115856292
(1R,2S,5S)-2-[[cyano(isoquinolin-4-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170167512
1-(3-ethylcyclopentyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 65411220
(2S)-N-[cyano(isoquinolin-4-yl)methyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522030
(3-ethylcyclopentyl)-isoquinolin-4-ylmethanamine
CID 65411208

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile?
The IUPAC name of 2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile (CID 104504229) is 2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile.
What is the SMILES notation for 2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile?
The canonical SMILES for 2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile is N#CC(NCC1CC1)c1cncc2ccccc12.
What is the InChIKey of 2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile?
The InChIKey is UEKZLJCVPKXGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3/c16-7-15(18-8-11-5-6-11)14-10-17-9-12-3-1-2-4-13(12)14/h1-4,9-11,15,18H,5-6,8H2.
What are the key properties of 2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile?
2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile has a molecular weight of 237.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile is sourced from PubChem (CID 104504229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).