tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H19BrN2O2 — CID 71748584

IUPACtert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Br)ccc(N)c2C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-9-10(8-17)12(16)5-4-11(9)15/h4-5H,6-8,16H2,1-3H3
InChIKeyDPCDGWCFUVLWBY-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.32
Rot. Bonds

About tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71748584) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71748584
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Nametert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Br)ccc(N)c2C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-9-10(8-17)12(16)5-4-11(9)15/h4-5H,6-8,16H2,1-3H3
InChIKeyDPCDGWCFUVLWBY-UHFFFAOYSA-N
XLogP3.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.32
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

Tert-butyl 5-amino-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 17750539
tert-Butyl (6-bromo-1,2,3,4-tetrahydroquinolin-3-yl)carbamate
CID 17758659
1,1-Dimethylethyl 8-amino-3,4-dihydro-2(1H)-isoquinolinecarboxylate
CID 57824871
Tert-butyl 6-bromo-7-fluoro-1,2,3,4-tetrahydroquinoline-1-carboxylate
CID 121365449
2-Boc-5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 138039396
Tert-butyl 8-bromo-5-nitro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 125457901
Tert-butyl 4-amino-6-bromo-1,2,3,4-tetrahydroquinoline-1-carboxylate
CID 129973924
1,1-Dimethylethyl 6-bromo-3,4-dihydro-1(2H)-quinolinecarboxylate
CID 53408384
Isopropyl ((2S,4R)-6-bromo-2-methyl-1,2,3,4-tetrahydroquinolin-4-YL)carbamate
CID 70331708
tert-butyl 5-bromo-6-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138580751
tert-Butyl 6-bromo-7-(difluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate
CID 162753934
1-(8-amino-5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 84715772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71748584) is tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Br)ccc(N)c2C1.
What is the InChIKey of tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DPCDGWCFUVLWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-9-10(8-17)12(16)5-4-11(9)15/h4-5H,6-8,16H2,1-3H3.
What are the key properties of tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 327.22 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-amino-5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71748584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).