5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one

C14H18N2O — CID 115063498

IUPAC5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one
SMILESCC(C)(C)c1c[nH]c(=O)c2cccc(CN)c12
InChIInChI=1S/C14H18N2O/c1-14(2,3)11-8-16-13(17)10-6-4-5-9(7-15)12(10)11/h4-6,8H,7,15H2,1-3H3,(H,16,17)
InChIKeyPNEVOPJLFZBQHO-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.28
Rot. Bonds1

About 5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one

5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one (PubChem CID 115063498) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one
PubChem CID115063498
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one
SMILESCC(C)(C)c1c[nH]c(=O)c2cccc(CN)c12
InChIInChI=1S/C14H18N2O/c1-14(2,3)11-8-16-13(17)10-6-4-5-9(7-15)12(10)11/h4-6,8H,7,15H2,1-3H3,(H,16,17)
InChIKeyPNEVOPJLFZBQHO-UHFFFAOYSA-N
XLogP2.28
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-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 5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one?
The IUPAC name of 5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one (CID 115063498) is 5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one.
What is the SMILES notation for 5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one?
The canonical SMILES for 5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one is CC(C)(C)c1c[nH]c(=O)c2cccc(CN)c12.
What is the InChIKey of 5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one?
The InChIKey is PNEVOPJLFZBQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2,3)11-8-16-13(17)10-6-4-5-9(7-15)12(10)11/h4-6,8H,7,15H2,1-3H3,(H,16,17).
What are the key properties of 5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one?
5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one has a molecular weight of 230.31 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one is sourced from PubChem (CID 115063498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).