4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one

C18H20N2O — CID 11778428

IUPAC4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one
SMILESCC1(C)C(CN)c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C18H20N2O/c1-18(2)16(12-19)14-10-6-7-11-15(14)17(21)20(18)13-8-4-3-5-9-13/h3-11,16H,12,19H2,1-2H3
InChIKeyMAINYBYKCFDOOH-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.17
Rot. Bonds2

About 4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one

4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one (PubChem CID 11778428) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one
PubChem CID11778428
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one
SMILESCC1(C)C(CN)c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C18H20N2O/c1-18(2)16(12-19)14-10-6-7-11-15(14)17(21)20(18)13-8-4-3-5-9-13/h3-11,16H,12,19H2,1-2H3
InChIKeyMAINYBYKCFDOOH-UHFFFAOYSA-N
XLogP3.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(10S,10aR)-10-(aminomethyl)-10a-phenyl-1,2,3,10-tetrahydropyrrolo[1,2-b]isoquinolin-5-one
CID 10402085
1,1,2,2-tetramethyl-2'-phenylspiro[cyclopropane-3,3'-isoindole]-1'-one
CID 144897023
5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one
CID 150265911
3-methyl-2-phenyl-3H-isoindol-1-one
CID 77321991
3-benzyl-2,2-dimethyl-3H-inden-1-one
CID 177395573
(4R)-N-(2-methylpropyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51718203
3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one
CID 86101888
N-(2-methylpropyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 42653199
N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 45495444
3-ethyl-4-methyl-1,4-diphenylazetidin-2-one
CID 135025693
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
N-(2-methoxyethyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 45493765

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one?
The IUPAC name of 4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one (CID 11778428) is 4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one.
What is the SMILES notation for 4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one?
The canonical SMILES for 4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one is CC1(C)C(CN)c2ccccc2C(=O)N1c1ccccc1.
What is the InChIKey of 4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one?
The InChIKey is MAINYBYKCFDOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-18(2)16(12-19)14-10-6-7-11-15(14)17(21)20(18)13-8-4-3-5-9-13/h3-11,16H,12,19H2,1-2H3.
What are the key properties of 4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one?
4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one has a molecular weight of 280.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one is sourced from PubChem (CID 11778428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).