4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

C10H14N2O — CID 135563818

IUPAC4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESNCC1CNC(=O)C2=CC=CCC21
InChIInChI=1S/C10H14N2O/c11-5-7-6-12-10(13)9-4-2-1-3-8(7)9/h1-2,4,7-8H,3,5-6,11H2,(H,12,13)
InChIKeyHDOPNWFGYLGTJG-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.19
Rot. Bonds1

About 4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (PubChem CID 135563818) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
PubChem CID135563818
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESNCC1CNC(=O)C2=CC=CCC21
InChIInChI=1S/C10H14N2O/c11-5-7-6-12-10(13)9-4-2-1-3-8(7)9/h1-2,4,7-8H,3,5-6,11H2,(H,12,13)
InChIKeyHDOPNWFGYLGTJG-UHFFFAOYSA-N
XLogP0.19
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
CID 19976059
2,4,4a,8a-tetrahydro-1H-isoquinolin-3-one
CID 53756417
Tetrahydroisoquinolinone
CID 66591041
Tetrahydro-3(2h)-isoquinolinone
CID 66922432
Hexahydroisoquinolone
CID 67217713
6-fluoro-3,4,6,7-tetrahydro-2H-isoquinolin-1-one
CID 117681939
6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
CID 123314634
6-ethenyl-5-(1-fluoroethenyl)-3-piperidin-4-yl-1H-pyridin-2-one
CID 143228143
7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
CID 154210590
6-fluoro-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
CID 163697019
7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
CID 163853493
1-Oxotetrahydroisoquinoline-4-carboxamide
CID 135563821

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (CID 135563818) is 4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is NCC1CNC(=O)C2=CC=CCC21.
What is the InChIKey of 4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is HDOPNWFGYLGTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c11-5-7-6-12-10(13)9-4-2-1-3-8(7)9/h1-2,4,7-8H,3,5-6,11H2,(H,12,13).
What are the key properties of 4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 178.24 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 135563818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).