2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one

C15H22N2O — CID 82130739

IUPAC2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(CCN)CC2
InChIInChI=1S/C15H22N2O/c1-15(2,3)12-5-4-11-6-8-17(9-7-16)14(18)13(11)10-12/h4-5,10H,6-9,16H2,1-3H3
InChIKeyALHVPACTBYYPKT-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.94
Rot. Bonds2

About 2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one

2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one (PubChem CID 82130739) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one
PubChem CID82130739
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(CCN)CC2
InChIInChI=1S/C15H22N2O/c1-15(2,3)12-5-4-11-6-8-17(9-7-16)14(18)13(11)10-12/h4-5,10H,6-9,16H2,1-3H3
InChIKeyALHVPACTBYYPKT-UHFFFAOYSA-N
XLogP1.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-aminoethyl)-7-phenyl-3,4-dihydroisoquinolin-1-one
CID 82487041
7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 1235697
2-(2-aminoethyl)-6-fluoro-3,4-dihydroisoquinolin-1-one
CID 82279729
4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile
CID 65253226
2-(2-aminoethyl)-7-ethyl-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 82279753
6-tert-butyl-2-methyl-3H-isoindol-1-one
CID 58124079
7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one
CID 79787698
2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one
CID 81110530
7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
CID 106724731
2-(2-aminoethyl)-6-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 115030886
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
7-iodo-2-(4,4,4-trifluorobutyl)-3,4-dihydroisoquinolin-1-one
CID 115519748

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one (CID 82130739) is 2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one is CC(C)(C)c1ccc2c(c1)C(=O)N(CCN)CC2.
What is the InChIKey of 2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is ALHVPACTBYYPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-15(2,3)12-5-4-11-6-8-17(9-7-16)14(18)13(11)10-12/h4-5,10H,6-9,16H2,1-3H3.
What are the key properties of 2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one?
2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 246.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-7-tert-butyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 82130739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).