4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one

C18H18N2O — CID 134258771

IUPAC4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one
SMILESC[C@@H](N)c1ccc(-c2cn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H18N2O/c1-12(19)13-7-9-14(10-8-13)17-11-20(2)18(21)16-6-4-3-5-15(16)17/h3-12H,19H2,1-2H3/t12-/m1/s1
InChIKeyUBEORACDBGJBNF-GFCCVEGCSA-N
MW278.36 g/mol
LogP3.23
Rot. Bonds2

About 4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one

4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one (PubChem CID 134258771) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one
PubChem CID134258771
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one
SMILESC[C@@H](N)c1ccc(-c2cn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H18N2O/c1-12(19)13-7-9-14(10-8-13)17-11-20(2)18(21)16-6-4-3-5-15(16)17/h3-12H,19H2,1-2H3/t12-/m1/s1
InChIKeyUBEORACDBGJBNF-GFCCVEGCSA-N
XLogP3.23
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one (CID 134258771) is 4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one is C[C@@H](N)c1ccc(-c2cn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one?
The InChIKey is UBEORACDBGJBNF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O/c1-12(19)13-7-9-14(10-8-13)17-11-20(2)18(21)16-6-4-3-5-15(16)17/h3-12H,19H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one?
4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one has a molecular weight of 278.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-aminoethyl]phenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 134258771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).