4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride

C18H18ClN3 — CID 70493790

IUPAC4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride
SMILESCC1C(N)=NC(C)(c2ccc(C#N)cc2)c2ccccc21.Cl
InChIInChI=1S/C18H17N3.ClH/c1-12-15-5-3-4-6-16(15)18(2,21-17(12)20)14-9-7-13(11-19)8-10-14;/h3-10,12H,1-2H3,(H2,20,21);1H
InChIKeyKZCBVTATCPWEFJ-UHFFFAOYSA-N
MW311.82 g/mol
LogP3.72
Rot. Bonds1

About 4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride

4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride (PubChem CID 70493790) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride
PubChem CID70493790
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride
SMILESCC1C(N)=NC(C)(c2ccc(C#N)cc2)c2ccccc21.Cl
InChIInChI=1S/C18H17N3.ClH/c1-12-15-5-3-4-6-16(15)18(2,21-17(12)20)14-9-7-13(11-19)8-10-14;/h3-10,12H,1-2H3,(H2,20,21);1H
InChIKeyKZCBVTATCPWEFJ-UHFFFAOYSA-N
XLogP3.72
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride?
The IUPAC name of 4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride (CID 70493790) is 4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride?
The canonical SMILES for 4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride is CC1C(N)=NC(C)(c2ccc(C#N)cc2)c2ccccc21.Cl.
What is the InChIKey of 4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride?
The InChIKey is KZCBVTATCPWEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3.ClH/c1-12-15-5-3-4-6-16(15)18(2,21-17(12)20)14-9-7-13(11-19)8-10-14;/h3-10,12H,1-2H3,(H2,20,21);1H.
What are the key properties of 4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride?
4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride has a molecular weight of 311.82 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1,4-dimethyl-4H-isoquinolin-1-yl)benzonitrile;hydrochloride is sourced from PubChem (CID 70493790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).