ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate

C12H16N2O2 — CID 114523491

IUPACethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cccc(N)c2C1
InChIInChI=1S/C12H16N2O2/c1-2-16-12(15)14-7-6-9-4-3-5-11(13)10(9)8-14/h3-5H,2,6-8,13H2,1H3
InChIKeyRZWASJHJDYFCQR-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.78
Rot. Bonds1

About ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 114523491) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID114523491
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nameethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cccc(N)c2C1
InChIInChI=1S/C12H16N2O2/c1-2-16-12(15)14-7-6-9-4-3-5-11(13)10(9)8-14/h3-5H,2,6-8,13H2,1H3
InChIKeyRZWASJHJDYFCQR-UHFFFAOYSA-N
XLogP1.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone
CID 107940216
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone
CID 114522696
ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 114524193
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 114522812
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
CID 114523302
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
CID 114523399
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-chloro-3-methylphenyl)methanone
CID 114523396
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107672290
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclopentyl)methanone
CID 107181080

Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 114523491) is ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2cccc(N)c2C1.
What is the InChIKey of ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RZWASJHJDYFCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-16-12(15)14-7-6-9-4-3-5-11(13)10(9)8-14/h3-5H,2,6-8,13H2,1H3.
What are the key properties of ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 114523491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).