tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H20BrNO2 — CID 67156216

IUPACtert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CBr)ccc2C1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyIZYPQVWVZKITBP-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67156216) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67156216
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Nametert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CBr)ccc2C1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyIZYPQVWVZKITBP-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67156216) is tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(CBr)ccc2C1.
What is the InChIKey of tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IZYPQVWVZKITBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 326.23 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67156216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).