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

C39H44FN3O2 — CID 70050433

IUPAC1-[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
SMILESCCC(N(C)C)C1(c2ccccc2)OCc2ccccc21.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H21FN2O.C19H23NO/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;1-4-18(20(2)3)19(16-11-6-5-7-12-16)17-13-9-8-10-15(17)14-21-19/h4-9,12H,3,10-11,14H2,1-2H3;5-13,18H,4,14H2,1-3H3
InChIKeyOAIRECAAALSKSN-UHFFFAOYSA-N
MW605.80 g/mol
LogP7.61
Rot. Bonds9

About 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

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 (PubChem CID 70050433) has the molecular formula C39H44FN3O2 and a molecular weight of 605.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID70050433
Molecular FormulaC39H44FN3O2
Molecular Weight605.80 g/mol
Exact Mass605.34
IUPAC Name1-[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
SMILESCCC(N(C)C)C1(c2ccccc2)OCc2ccccc21.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C20H21FN2O.C19H23NO/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;1-4-18(20(2)3)19(16-11-6-5-7-12-16)17-13-9-8-10-15(17)14-21-19/h4-9,12H,3,10-11,14H2,1-2H3;5-13,18H,4,14H2,1-3H3
InChIKeyOAIRECAAALSKSN-UHFFFAOYSA-N
XLogP7.61
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(N(C)C)C1(c2ccccc2)OCc2ccccc21.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of 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?
The InChIKey is OAIRECAAALSKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O.C19H23NO/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;1-4-18(20(2)3)19(16-11-6-5-7-12-16)17-13-9-8-10-15(17)14-21-19/h4-9,12H,3,10-11,14H2,1-2H3;5-13,18H,4,14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 605.80 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70050433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).