7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one

C12H16N2O2 — CID 83853149

IUPAC7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one
SMILESNCCCOc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C12H16N2O2/c13-5-1-7-16-10-3-2-9-4-6-14-12(15)11(9)8-10/h2-3,8H,1,4-7,13H2,(H,14,15)
InChIKeyTWVVPIKZMLCFAV-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.70
Rot. Bonds4

About 7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one

7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 83853149) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID83853149
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one
SMILESNCCCOc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C12H16N2O2/c13-5-1-7-16-10-3-2-9-4-6-14-12(15)11(9)8-10/h2-3,8H,1,4-7,13H2,(H,14,15)
InChIKeyTWVVPIKZMLCFAV-UHFFFAOYSA-N
XLogP0.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 145310441
7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 83853150
7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 71428183
7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 142613307
1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 90524964
7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
CID 146417817
3,6-bis(3-aminopropoxy)fluoren-9-one
CID 57439340
7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one
CID 91614645
6-(3-fluoropropoxy)-2,3-dihydroinden-1-one
CID 67979471
7-bromo-3,4-dihydro-2H-isoquinolin-1-one
CID 25067330
8-(3-chloropropoxy)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
CID 69370527
6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 69038466

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one (CID 83853149) is 7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one is NCCCOc1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is TWVVPIKZMLCFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-5-1-7-16-10-3-2-9-4-6-14-12(15)11(9)8-10/h2-3,8H,1,4-7,13H2,(H,14,15).
What are the key properties of 7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one?
7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 220.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 83853149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).