2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C17H17BrClNO2 — CID 24761422

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESBrc1cc2c(cc1CN1CCc3ccccc3C1)OCO2.Cl
InChIInChI=1S/C17H16BrNO2.ClH/c18-15-8-17-16(20-11-21-17)7-14(15)10-19-6-5-12-3-1-2-4-13(12)9-19;/h1-4,7-8H,5-6,9-11H2;1H
InChIKeyHDUJUJCPPYONBA-UHFFFAOYSA-N
MW382.69 g/mol
LogP4.16
Rot. Bonds2

About 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 24761422) has the molecular formula C17H17BrClNO2 and a molecular weight of 382.69 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID24761422
Molecular FormulaC17H17BrClNO2
Molecular Weight382.69 g/mol
Exact Mass381.01
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESBrc1cc2c(cc1CN1CCc3ccccc3C1)OCO2.Cl
InChIInChI=1S/C17H16BrNO2.ClH/c18-15-8-17-16(20-11-21-17)7-14(15)10-19-6-5-12-3-1-2-4-13(12)9-19;/h1-4,7-8H,5-6,9-11H2;1H
InChIKeyHDUJUJCPPYONBA-UHFFFAOYSA-N
XLogP4.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.69
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 24761422) is 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Brc1cc2c(cc1CN1CCc3ccccc3C1)OCO2.Cl.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is HDUJUJCPPYONBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2.ClH/c18-15-8-17-16(20-11-21-17)7-14(15)10-19-6-5-12-3-1-2-4-13(12)9-19;/h1-4,7-8H,5-6,9-11H2;1H.
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 382.69 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 24761422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).