3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one

C20H22N2O — CID 22175639

IUPAC3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C20H22N2O/c1-14(2)13-22-18(12-21)19(15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(22)23/h3-11,14H,12-13,21H2,1-2H3
InChIKeyACLHQUPQJWHLFP-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.78
Rot. Bonds4

About 3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one

3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one (PubChem CID 22175639) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
PubChem CID22175639
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C20H22N2O/c1-14(2)13-22-18(12-21)19(15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(22)23/h3-11,14H,12-13,21H2,1-2H3
InChIKeyACLHQUPQJWHLFP-UHFFFAOYSA-N
XLogP3.78
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-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 3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one (CID 22175639) is 3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one is CC(C)Cn1c(CN)c(-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The InChIKey is ACLHQUPQJWHLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-14(2)13-22-18(12-21)19(15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(22)23/h3-11,14H,12-13,21H2,1-2H3.
What are the key properties of 3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one has a molecular weight of 306.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one is sourced from PubChem (CID 22175639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).