2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine

C11H15N2+ — CID 129285200

IUPAC2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine
SMILESNCC[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C11H15N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4,9H,5-8,12H2/q+1
InChIKeyMSEPKUQCDPLVLO-UHFFFAOYSA-N
MW175.26 g/mol
LogP0.63
Rot. Bonds2

About 2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine

2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine (PubChem CID 129285200) has the molecular formula C11H15N2+ and a molecular weight of 175.26 g/mol. Its IUPAC name is 2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine
PubChem CID129285200
Molecular FormulaC11H15N2+
Molecular Weight175.26 g/mol
Exact Mass175.12
IUPAC Name2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine
SMILESNCC[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C11H15N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4,9H,5-8,12H2/q+1
InChIKeyMSEPKUQCDPLVLO-UHFFFAOYSA-N
XLogP0.63
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-Dihydroisoquinoline
CID 76705
2-Methyl-3,4-dihydroisoquinolin-2-ium;iodide
CID 12317147
2-Methyl-3,4-dihydro-isoquinolinium; iodide
CID 418350
3,4-Dihydroisoquinolinium
CID 4210355
Isoquinolinium, 3,4-dihydro-2-methyl-, bromide
CID 12317150
3,4-Dihydroisoquinoline--hydrogen chloride (1/1)
CID 20463855
3,4-Dihydroisoquinolinium iodide
CID 23328995
Spiro[isoquinoline-4,4'-piperidine]
CID 67182636
3-Fluoro-3,4-dihydroisoquinoline
CID 126545017
(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline
CID 141428149
N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine
CID 141439739
1-(Aminoethyl)-3,4-dihydroisoquinoline
CID 10966825

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine?
The IUPAC name of 2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine (CID 129285200) is 2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine.
What is the SMILES notation for 2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine?
The canonical SMILES for 2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine is NCC[N+]1=Cc2ccccc2CC1.
What is the InChIKey of 2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine?
The InChIKey is MSEPKUQCDPLVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4,9H,5-8,12H2/q+1.
What are the key properties of 2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine?
2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine has a molecular weight of 175.26 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine is sourced from PubChem (CID 129285200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).