tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H20BrNO2 — CID 66978350

IUPACtert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(CBr)cc2C1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-7-6-12-5-4-11(9-16)8-13(12)10-17/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyQRHMCSWGZOZYDE-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66978350) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID66978350
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Nametert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(CBr)cc2C1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-7-6-12-5-4-11(9-16)8-13(12)10-17/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyQRHMCSWGZOZYDE-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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Related Compounds

Tert-butyl 1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 15112489
tert-butyl 5-(bromomethyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 21035386
Tert-butyl 8-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 59463272
Methyl 7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 24901532
Ethyl 7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 24901533
Tert-butyl 6-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 46864133
tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 49761184
tert-butyl 7-(bromomethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carboxylate
CID 58277873
N-Boc-6-bromomethyl-1,2,3,4-tetrahydroisoquinoline
CID 67156216
Tert-butyl 5-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 72212587
Tert-butyl 8-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 115049006
tert-Butyl 5-bromo-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 121278953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66978350) is tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(CBr)cc2C1.
What is the InChIKey of tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QRHMCSWGZOZYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-7-6-12-5-4-11(9-16)8-13(12)10-17/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(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 7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66978350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).