tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H28N2O3 — CID 83957231

IUPACtert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC1c2cc(OC)c(CN)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-6-15-14-10-16(22-5)13(11-19)9-12(14)7-8-20(15)17(21)23-18(2,3)4/h9-10,15H,6-8,11,19H2,1-5H3
InChIKeyKKFFTKOXWVMLSG-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 83957231) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID83957231
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC1c2cc(OC)c(CN)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3/c1-6-15-14-10-16(22-5)13(11-19)9-12(14)7-8-20(15)17(21)23-18(2,3)4/h9-10,15H,6-8,11,19H2,1-5H3
InChIKeyKKFFTKOXWVMLSG-UHFFFAOYSA-N
XLogP3.40
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721811
tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768333
tert-butyl (1S)-7-heptyl-6-methoxy-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91546876
7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 139399567
tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 56641069
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 83957231) is tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCC1c2cc(OC)c(CN)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KKFFTKOXWVMLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-6-15-14-10-16(22-5)13(11-19)9-12(14)7-8-20(15)17(21)23-18(2,3)4/h9-10,15H,6-8,11,19H2,1-5H3.
What are the key properties of tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 83957231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).