2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride

C19H24ClFN2O — CID 21154553

IUPAC2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride
SMILESCN(C)CCC1Cc2ccccc2C(c2ccccc2F)=N1.Cl.O
InChIInChI=1S/C19H21FN2.ClH.H2O/c1-22(2)12-11-15-13-14-7-3-4-8-16(14)19(21-15)17-9-5-6-10-18(17)20;;/h3-10,15H,11-13H2,1-2H3;1H;1H2
InChIKeyBLLDKESHQGRQFI-UHFFFAOYSA-N
MW350.87 g/mol
LogP3.14
Rot. Bonds4

About 2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride

2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride (PubChem CID 21154553) has the molecular formula C19H24ClFN2O and a molecular weight of 350.87 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride
PubChem CID21154553
Molecular FormulaC19H24ClFN2O
Molecular Weight350.87 g/mol
Exact Mass350.16
IUPAC Name2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride
SMILESCN(C)CCC1Cc2ccccc2C(c2ccccc2F)=N1.Cl.O
InChIInChI=1S/C19H21FN2.ClH.H2O/c1-22(2)12-11-15-13-14-7-3-4-8-16(14)19(21-15)17-9-5-6-10-18(17)20;;/h3-10,15H,11-13H2,1-2H3;1H;1H2
InChIKeyBLLDKESHQGRQFI-UHFFFAOYSA-N
XLogP3.14
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride?
The IUPAC name of 2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride (CID 21154553) is 2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride?
The canonical SMILES for 2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride is CN(C)CCC1Cc2ccccc2C(c2ccccc2F)=N1.Cl.O.
What is the InChIKey of 2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride?
The InChIKey is BLLDKESHQGRQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2.ClH.H2O/c1-22(2)12-11-15-13-14-7-3-4-8-16(14)19(21-15)17-9-5-6-10-18(17)20;;/h3-10,15H,11-13H2,1-2H3;1H;1H2.
What are the key properties of 2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride?
2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride has a molecular weight of 350.87 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;hydrate;hydrochloride is sourced from PubChem (CID 21154553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).