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

C18H17ClN2O — CID 22175709

IUPAC3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one
SMILESCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H17ClN2O/c1-2-21-16(11-20)17(12-6-4-3-5-7-12)15-10-13(19)8-9-14(15)18(21)22/h3-10H,2,11,20H2,1H3
InChIKeyRUISLPRFZCDNNT-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.80
Rot. Bonds3

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

3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one (PubChem CID 22175709) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one
PubChem CID22175709
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one
SMILESCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H17ClN2O/c1-2-21-16(11-20)17(12-6-4-3-5-7-12)15-10-13(19)8-9-14(15)18(21)22/h3-10H,2,11,20H2,1H3
InChIKeyRUISLPRFZCDNNT-UHFFFAOYSA-N
XLogP3.80
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.80
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-2-ethyl-4-phenylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one (CID 22175709) is 3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one is CCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one?
The InChIKey is RUISLPRFZCDNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-2-21-16(11-20)17(12-6-4-3-5-7-12)15-10-13(19)8-9-14(15)18(21)22/h3-10H,2,11,20H2,1H3.
What are the key properties of 3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one?
3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one has a molecular weight of 312.80 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-chloro-2-ethyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 22175709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).