2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine

C16H23N3 — CID 114522103

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(C1CN3CCC1CC3)CC2
InChIInChI=1S/C16H23N3/c17-15-3-1-2-12-6-9-19(10-14(12)15)16-11-18-7-4-13(16)5-8-18/h1-3,13,16H,4-11,17H2
InChIKeyJABDPACKDYAIDP-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.72
Rot. Bonds1

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114522103) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114522103
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(C1CN3CCC1CC3)CC2
InChIInChI=1S/C16H23N3/c17-15-3-1-2-12-6-9-19(10-14(12)15)16-11-18-7-4-13(16)5-8-18/h1-3,13,16H,4-11,17H2
InChIKeyJABDPACKDYAIDP-UHFFFAOYSA-N
XLogP1.72
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine with MolForge

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Related Compounds

2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522069
2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522543
3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one
CID 114523980
2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522338
2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522276
2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522034
2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522652
2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522616
2-(6-oxaspiro[4.5]decan-9-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524173
2-(2-propan-2-yloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522189
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
2-[3-(2-methylpropyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 107429453

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 114522103) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(C1CN3CCC1CC3)CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is JABDPACKDYAIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c17-15-3-1-2-12-6-9-19(10-14(12)15)16-11-18-7-4-13(16)5-8-18/h1-3,13,16H,4-11,17H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 257.38 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114522103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).