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

C14H15BrN2S — CID 54904205

IUPAC2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1csc(Br)c1)C2
InChIInChI=1S/C14H15BrN2S/c15-14-6-10(9-18-14)7-17-5-4-12-11(8-17)2-1-3-13(12)16/h1-3,6,9H,4-5,7-8,16H2
InChIKeySPFCZVGQBBVKOC-UHFFFAOYSA-N
MW323.26 g/mol
LogP3.65
Rot. Bonds2

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

2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 54904205) has the molecular formula C14H15BrN2S and a molecular weight of 323.26 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID54904205
Molecular FormulaC14H15BrN2S
Molecular Weight323.26 g/mol
Exact Mass322.01
IUPAC Name2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1csc(Br)c1)C2
InChIInChI=1S/C14H15BrN2S/c15-14-6-10(9-18-14)7-17-5-4-12-11(8-17)2-1-3-13(12)16/h1-3,6,9H,4-5,7-8,16H2
InChIKeySPFCZVGQBBVKOC-UHFFFAOYSA-N
XLogP3.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
3-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 61015450
2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017926
2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol
CID 107739144
2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 54903159
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305
4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
CID 61019113
2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019122
2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018181
2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 80695773
2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 63775160
1-[(5-bromothiophen-3-yl)methyl]azocane
CID 52623640

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 54904205) is 2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cccc2c1CCN(Cc1csc(Br)c1)C2.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is SPFCZVGQBBVKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S/c15-14-6-10(9-18-14)7-17-5-4-12-11(8-17)2-1-3-13(12)16/h1-3,6,9H,4-5,7-8,16H2.
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 323.26 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 54904205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).