3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine

C28H27FN2O — CID 138679126

IUPAC3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine
SMILESCN(C)CCC(c1ccc(F)cc1)C1OCc2cc(-c3cnc4ccccc4c3)ccc21
InChIInChI=1S/C28H27FN2O/c1-31(2)14-13-26(19-7-10-24(29)11-8-19)28-25-12-9-20(15-23(25)18-32-28)22-16-21-5-3-4-6-27(21)30-17-22/h3-12,15-17,26,28H,13-14,18H2,1-2H3
InChIKeySWERUPPRVFNYGD-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.35
Rot. Bonds6

About 3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine

3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine (PubChem CID 138679126) has the molecular formula C28H27FN2O and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine
PubChem CID138679126
Molecular FormulaC28H27FN2O
Molecular Weight426.54 g/mol
Exact Mass426.21
IUPAC Name3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine
SMILESCN(C)CCC(c1ccc(F)cc1)C1OCc2cc(-c3cnc4ccccc4c3)ccc21
InChIInChI=1S/C28H27FN2O/c1-31(2)14-13-26(19-7-10-24(29)11-8-19)28-25-12-9-20(15-23(25)18-32-28)22-16-21-5-3-4-6-27(21)30-17-22/h3-12,15-17,26,28H,13-14,18H2,1-2H3
InChIKeySWERUPPRVFNYGD-UHFFFAOYSA-N
XLogP6.35
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine?
The IUPAC name of 3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine (CID 138679126) is 3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine?
The canonical SMILES for 3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine is CN(C)CCC(c1ccc(F)cc1)C1OCc2cc(-c3cnc4ccccc4c3)ccc21.
What is the InChIKey of 3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine?
The InChIKey is SWERUPPRVFNYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O/c1-31(2)14-13-26(19-7-10-24(29)11-8-19)28-25-12-9-20(15-23(25)18-32-28)22-16-21-5-3-4-6-27(21)30-17-22/h3-12,15-17,26,28H,13-14,18H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine?
3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine has a molecular weight of 426.54 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N,N-dimethyl-3-(5-quinolin-3-yl-1,3-dihydro-2-benzofuran-1-yl)propan-1-amine is sourced from PubChem (CID 138679126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).