3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride

C18H18Cl2N2O — CID 56676512

IUPAC3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride
SMILESCl.Cn1c(CCN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H17ClN2O.ClH/c1-21-16(9-10-20)17(12-5-3-2-4-6-12)15-11-13(19)7-8-14(15)18(21)22;/h2-8,11H,9-10,20H2,1H3;1H
InChIKeyUXIKTYLUYCUOOW-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.78
Rot. Bonds3

About 3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride

3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride (PubChem CID 56676512) has the molecular formula C18H18Cl2N2O and a molecular weight of 349.26 g/mol. Its IUPAC name is 3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride
PubChem CID56676512
Molecular FormulaC18H18Cl2N2O
Molecular Weight349.26 g/mol
Exact Mass348.08
IUPAC Name3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride
SMILESCl.Cn1c(CCN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H17ClN2O.ClH/c1-21-16(9-10-20)17(12-5-3-2-4-6-12)15-11-13(19)7-8-14(15)18(21)22;/h2-8,11H,9-10,20H2,1H3;1H
InChIKeyUXIKTYLUYCUOOW-UHFFFAOYSA-N
XLogP3.78
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride?
The IUPAC name of 3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride (CID 56676512) is 3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride?
The canonical SMILES for 3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride is Cl.Cn1c(CCN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride?
The InChIKey is UXIKTYLUYCUOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O.ClH/c1-21-16(9-10-20)17(12-5-3-2-4-6-12)15-11-13(19)7-8-14(15)18(21)22;/h2-8,11H,9-10,20H2,1H3;1H.
What are the key properties of 3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride?
3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride has a molecular weight of 349.26 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 56676512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).