3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one

C12H16N2O — CID 84620265

IUPAC3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(C)c2c(c1)C(=O)NC(CN)C2
InChIInChI=1S/C12H16N2O/c1-7-3-8(2)10-5-9(6-13)14-12(15)11(10)4-7/h3-4,9H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyXOKGSTDSBSEVLJ-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.92
Rot. Bonds1

About 3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one

3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 84620265) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID84620265
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(C)c2c(c1)C(=O)NC(CN)C2
InChIInChI=1S/C12H16N2O/c1-7-3-8(2)10-5-9(6-13)14-12(15)11(10)4-7/h3-4,9H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyXOKGSTDSBSEVLJ-UHFFFAOYSA-N
XLogP0.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4,6-dimethyl-2,3-dihydroinden-1-one
CID 83752639
6,8-dimethyl-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 75532115
(4-chloro-7-methyl-2,3-dihydro-1H-indol-2-yl)methanamine
CID 83868565
3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 155458917
(5-methyl-2,3-dihydro-1H-indol-2-yl)methanamine
CID 83860472
4,6-dimethyl-2,3-dihydroinden-1-one
CID 640553
4-(2,4,6-trimethylphenyl)azetidin-2-one
CID 64664712
(2S,4R)-6,8-dimethyl-2-(2-methylprop-1-enyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 71504107
(2,5,7-trimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 84620130
7-methyl-3-(2-methylpropyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83217342
3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 84633760
(6,7-dimethyl-2,3-dihydro-1H-indol-2-yl)methanamine
CID 83860463

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one (CID 84620265) is 3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one is Cc1cc(C)c2c(c1)C(=O)NC(CN)C2.
What is the InChIKey of 3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is XOKGSTDSBSEVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-7-3-8(2)10-5-9(6-13)14-12(15)11(10)4-7/h3-4,9H,5-6,13H2,1-2H3,(H,14,15).
What are the key properties of 3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one?
3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 204.27 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5,7-dimethyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 84620265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).