tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate

C14H19BrN2O2 — CID 125450008

IUPACtert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(Br)ccc2c1CCNC2
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-12-10-6-7-16-8-9(10)4-5-11(12)15/h4-5,16H,6-8H2,1-3H3,(H,17,18)
InChIKeyOUZSTMFFZIAMJA-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.44
Rot. Bonds1

About tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate

tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate (PubChem CID 125450008) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate
PubChem CID125450008
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Nametert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(Br)ccc2c1CCNC2
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-12-10-6-7-16-8-9(10)4-5-11(12)15/h4-5,16H,6-8H2,1-3H3,(H,17,18)
InChIKeyOUZSTMFFZIAMJA-UHFFFAOYSA-N
XLogP3.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)carbamate
CID 83825841
tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
CID 67369231
tert-butyl N-(6-bromo-3-methoxy-2-methylphenyl)carbamate
CID 156869532
tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate
CID 178072489
tert-butyl N-(2-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)carbamate
CID 117274629
6-bromo-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 84691693
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate
CID 82583310
4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 167731486
4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid
CID 175667065
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate?
The IUPAC name of tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate (CID 125450008) is tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate is CC(C)(C)OC(=O)Nc1c(Br)ccc2c1CCNC2.
What is the InChIKey of tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate?
The InChIKey is OUZSTMFFZIAMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-12-10-6-7-16-8-9(10)4-5-11(12)15/h4-5,16H,6-8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate?
tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate has a molecular weight of 327.22 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate is sourced from PubChem (CID 125450008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).