1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride

C31H44BrClFN3O — CID 71732143

IUPAC1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride
SMILESBr.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.CNC1(C)[C@H]2CC[C@H](C2)C1(C)C.Cl
InChIInChI=1S/C20H21FN2O.C11H21N.BrH.ClH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;1-10(2)8-5-6-9(7-8)11(10,3)12-4;;/h4-9,12H,3,10-11,14H2,1-2H3;8-9,12H,5-7H2,1-4H3;2*1H/t;8-,9+,11?;;/m.1../s1
InChIKeyFSIPZOLPIAPAMP-BZORIUBUSA-N
MW609.07 g/mol
LogP7.23
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride (PubChem CID 71732143) has the molecular formula C31H44BrClFN3O and a molecular weight of 609.07 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride
PubChem CID71732143
Molecular FormulaC31H44BrClFN3O
Molecular Weight609.07 g/mol
Exact Mass607.23
IUPAC Name1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride
SMILESBr.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.CNC1(C)[C@H]2CC[C@H](C2)C1(C)C.Cl
InChIInChI=1S/C20H21FN2O.C11H21N.BrH.ClH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;1-10(2)8-5-6-9(7-8)11(10,3)12-4;;/h4-9,12H,3,10-11,14H2,1-2H3;8-9,12H,5-7H2,1-4H3;2*1H/t;8-,9+,11?;;/m.1../s1
InChIKeyFSIPZOLPIAPAMP-BZORIUBUSA-N
XLogP7.23
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.07
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
CID 67107999
(1S)-1-(4-fluorophenyl)-1-[3-[methyl(trideuterio(111C)methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 11267365
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;N,N-dimethyl-1-(1-phenyl-3H-2-benzofuran-1-yl)propan-1-amine
CID 70050433
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride
CID 57359137
4-(2-aminoethyl)phenol;1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 11374626
[3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]phosphonic acid
CID 58600286
(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
CID 71316005
(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide
CID 76962034
1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 46781134
1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 118461285
3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide
CID 71587748

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride (CID 71732143) is 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride is Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.CNC1(C)[C@H]2CC[C@H](C2)C1(C)C.Cl.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride?
The InChIKey is FSIPZOLPIAPAMP-BZORIUBUSA-N. The full InChI is InChI=1S/C20H21FN2O.C11H21N.BrH.ClH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;1-10(2)8-5-6-9(7-8)11(10,3)12-4;;/h4-9,12H,3,10-11,14H2,1-2H3;8-9,12H,5-7H2,1-4H3;2*1H/t;8-,9+,11?;;/m.1../s1.
What are the key properties of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride?
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride has a molecular weight of 609.07 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride is sourced from PubChem (CID 71732143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).