2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride

C22H26ClN3 — CID 175707005

IUPAC2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride
SMILESCC(C1CC1)N1CCc2ccc(N(C)c3ccccc3C#N)cc2C1.Cl
InChIInChI=1S/C22H25N3.ClH/c1-16(17-7-8-17)25-12-11-18-9-10-21(13-20(18)15-25)24(2)22-6-4-3-5-19(22)14-23;/h3-6,9-10,13,16-17H,7-8,11-12,15H2,1-2H3;1H
InChIKeyVKKZGFCOKJSAMG-UHFFFAOYSA-N
MW367.92 g/mol
LogP4.90
Rot. Bonds4

About 2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride

2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride (PubChem CID 175707005) has the molecular formula C22H26ClN3 and a molecular weight of 367.92 g/mol. Its IUPAC name is 2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride
PubChem CID175707005
Molecular FormulaC22H26ClN3
Molecular Weight367.92 g/mol
Exact Mass367.18
IUPAC Name2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride
SMILESCC(C1CC1)N1CCc2ccc(N(C)c3ccccc3C#N)cc2C1.Cl
InChIInChI=1S/C22H25N3.ClH/c1-16(17-7-8-17)25-12-11-18-9-10-21(13-20(18)15-25)24(2)22-6-4-3-5-19(22)14-23;/h3-6,9-10,13,16-17H,7-8,11-12,15H2,1-2H3;1H
InChIKeyVKKZGFCOKJSAMG-UHFFFAOYSA-N
XLogP4.90
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride?
The IUPAC name of 2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride (CID 175707005) is 2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride?
The canonical SMILES for 2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride is CC(C1CC1)N1CCc2ccc(N(C)c3ccccc3C#N)cc2C1.Cl.
What is the InChIKey of 2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride?
The InChIKey is VKKZGFCOKJSAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3.ClH/c1-16(17-7-8-17)25-12-11-18-9-10-21(13-20(18)15-25)24(2)22-6-4-3-5-19(22)14-23;/h3-6,9-10,13,16-17H,7-8,11-12,15H2,1-2H3;1H.
What are the key properties of 2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride?
2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride has a molecular weight of 367.92 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-methylamino]benzonitrile;hydrochloride is sourced from PubChem (CID 175707005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).