3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one

C20H21ClN2O — CID 22176165

IUPAC3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one
SMILESCCCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H21ClN2O/c1-2-3-11-23-18(13-22)19(14-7-5-4-6-8-14)17-12-15(21)9-10-16(17)20(23)24/h4-10,12H,2-3,11,13,22H2,1H3
InChIKeyVUEXKJSRWVARLI-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.58
Rot. Bonds5

About 3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one

3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one (PubChem CID 22176165) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one
PubChem CID22176165
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one
SMILESCCCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H21ClN2O/c1-2-3-11-23-18(13-22)19(14-7-5-4-6-8-14)17-12-15(21)9-10-16(17)20(23)24/h4-10,12H,2-3,11,13,22H2,1H3
InChIKeyVUEXKJSRWVARLI-UHFFFAOYSA-N
XLogP4.58
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one (CID 22176165) is 3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one is CCCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one?
The InChIKey is VUEXKJSRWVARLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-2-3-11-23-18(13-22)19(14-7-5-4-6-8-14)17-12-15(21)9-10-16(17)20(23)24/h4-10,12H,2-3,11,13,22H2,1H3.
What are the key properties of 3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one?
3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one has a molecular weight of 340.85 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-butyl-6-chloro-4-phenylisoquinolin-1-one is sourced from PubChem (CID 22176165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).