2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

C14H14Br2N2S — CID 102841985

IUPAC2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(Cc1cc(Br)c(Br)s1)CC2
InChIInChI=1S/C14H14Br2N2S/c15-12-6-10(19-14(12)16)7-18-5-4-9-2-1-3-13(17)11(9)8-18/h1-3,6H,4-5,7-8,17H2
InChIKeyJHPLJLGEINZWKM-UHFFFAOYSA-N
MW402.16 g/mol
LogP4.41
Rot. Bonds2

About 2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 102841985) has the molecular formula C14H14Br2N2S and a molecular weight of 402.16 g/mol. Its IUPAC name is 2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID102841985
Molecular FormulaC14H14Br2N2S
Molecular Weight402.16 g/mol
Exact Mass399.92
IUPAC Name2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(Cc1cc(Br)c(Br)s1)CC2
InChIInChI=1S/C14H14Br2N2S/c15-12-6-10(19-14(12)16)7-18-5-4-9-2-1-3-13(17)11(9)8-18/h1-3,6H,4-5,7-8,17H2
InChIKeyJHPLJLGEINZWKM-UHFFFAOYSA-N
XLogP4.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.16
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 102841985) is 2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(Cc1cc(Br)c(Br)s1)CC2.
What is the InChIKey of 2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is JHPLJLGEINZWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2S/c15-12-6-10(19-14(12)16)7-18-5-4-9-2-1-3-13(17)11(9)8-18/h1-3,6H,4-5,7-8,17H2.
What are the key properties of 2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 402.16 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 102841985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).