2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one

C16H16N2O — CID 83084191

IUPAC2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESNCc1ccc(N2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C16H16N2O/c17-11-12-5-7-14(8-6-12)18-10-9-13-3-1-2-4-15(13)16(18)19/h1-8H,9-11,17H2
InChIKeyISFPPTTYSRIVTO-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.35
Rot. Bonds2

About 2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one

2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 83084191) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID83084191
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESNCc1ccc(N2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C16H16N2O/c17-11-12-5-7-14(8-6-12)18-10-9-13-3-1-2-4-15(13)16(18)19/h1-8H,9-11,17H2
InChIKeyISFPPTTYSRIVTO-UHFFFAOYSA-N
XLogP2.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-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 2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 83084191) is 2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one is NCc1ccc(N2CCc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ISFPPTTYSRIVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-11-12-5-7-14(8-6-12)18-10-9-13-3-1-2-4-15(13)16(18)19/h1-8H,9-11,17H2.
What are the key properties of 2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 252.32 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 83084191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).