2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol

C16H15Br2NO — CID 107740197

IUPAC2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
SMILESOc1c(Br)cc(CN2CCc3ccccc3C2)cc1Br
InChIInChI=1S/C16H15Br2NO/c17-14-7-11(8-15(18)16(14)20)9-19-6-5-12-3-1-2-4-13(12)10-19/h1-4,7-8,20H,5-6,9-10H2
InChIKeyDPJNZRTWZOMNAB-UHFFFAOYSA-N
MW397.11 g/mol
LogP4.48
Rot. Bonds2

About 2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol

2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol (PubChem CID 107740197) has the molecular formula C16H15Br2NO and a molecular weight of 397.11 g/mol. Its IUPAC name is 2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol.

Molecular Properties

Compound Name2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
PubChem CID107740197
Molecular FormulaC16H15Br2NO
Molecular Weight397.11 g/mol
Exact Mass394.95
IUPAC Name2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
SMILESOc1c(Br)cc(CN2CCc3ccccc3C2)cc1Br
InChIInChI=1S/C16H15Br2NO/c17-14-7-11(8-15(18)16(14)20)9-19-6-5-12-3-1-2-4-13(12)10-19/h1-4,7-8,20H,5-6,9-10H2
InChIKeyDPJNZRTWZOMNAB-UHFFFAOYSA-N
XLogP4.48
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.11
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol
CID 2838540
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-iodo-6-methoxyphenol
CID 1375755
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline
CID 112645902
2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 89303739
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
2-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 106268410
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol
CID 117221492
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol
CID 45486668
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
CID 71944660
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
2-[(4-bromophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 63457850
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol?
The IUPAC name of 2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol (CID 107740197) is 2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol.
What is the SMILES notation for 2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol?
The canonical SMILES for 2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol is Oc1c(Br)cc(CN2CCc3ccccc3C2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol?
The InChIKey is DPJNZRTWZOMNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO/c17-14-7-11(8-15(18)16(14)20)9-19-6-5-12-3-1-2-4-13(12)10-19/h1-4,7-8,20H,5-6,9-10H2.
What are the key properties of 2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol?
2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol has a molecular weight of 397.11 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol is sourced from PubChem (CID 107740197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).