3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one

C19H19ClN2O — CID 22175298

IUPAC3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one
SMILESCCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H19ClN2O/c1-2-10-22-17(12-21)18(13-6-4-3-5-7-13)16-11-14(20)8-9-15(16)19(22)23/h3-9,11H,2,10,12,21H2,1H3
InChIKeyHYTRUJPRWGLOBZ-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.19
Rot. Bonds4

About 3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one

3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one (PubChem CID 22175298) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one
PubChem CID22175298
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one
SMILESCCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H19ClN2O/c1-2-10-22-17(12-21)18(13-6-4-3-5-7-13)16-11-14(20)8-9-15(16)19(22)23/h3-9,11H,2,10,12,21H2,1H3
InChIKeyHYTRUJPRWGLOBZ-UHFFFAOYSA-N
XLogP4.19
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one (CID 22175298) is 3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one is CCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one?
The InChIKey is HYTRUJPRWGLOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-2-10-22-17(12-21)18(13-6-4-3-5-7-13)16-11-14(20)8-9-15(16)19(22)23/h3-9,11H,2,10,12,21H2,1H3.
What are the key properties of 3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one?
3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one has a molecular weight of 326.83 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-chloro-4-phenyl-2-propylisoquinolin-1-one is sourced from PubChem (CID 22175298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).