1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene

C19H21FN2O — CID 142260812

IUPAC1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.N#Cc1ccc2c(c1)COC2CCCN
InChIInChI=1S/C12H14N2O.C7H7F/c13-5-1-2-12-11-4-3-9(7-14)6-10(11)8-15-12;1-6-2-4-7(8)5-3-6/h3-4,6,12H,1-2,5,8,13H2;2-5H,1H3
InChIKeyVEOOJJUFGUBCBB-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.00
Rot. Bonds3

About 1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene

1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene (PubChem CID 142260812) has the molecular formula C19H21FN2O and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene
PubChem CID142260812
Molecular FormulaC19H21FN2O
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.N#Cc1ccc2c(c1)COC2CCCN
InChIInChI=1S/C12H14N2O.C7H7F/c13-5-1-2-12-11-4-3-9(7-14)6-10(11)8-15-12;1-6-2-4-7(8)5-3-6/h3-4,6,12H,1-2,5,8,13H2;2-5H,1H3
InChIKeyVEOOJJUFGUBCBB-UHFFFAOYSA-N
XLogP4.00
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene?
The IUPAC name of 1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene (CID 142260812) is 1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene.
What is the SMILES notation for 1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene?
The canonical SMILES for 1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene is Cc1ccc(F)cc1.N#Cc1ccc2c(c1)COC2CCCN.
What is the InChIKey of 1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene?
The InChIKey is VEOOJJUFGUBCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.C7H7F/c13-5-1-2-12-11-4-3-9(7-14)6-10(11)8-15-12;1-6-2-4-7(8)5-3-6/h3-4,6,12H,1-2,5,8,13H2;2-5H,1H3.
What are the key properties of 1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene?
1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene has a molecular weight of 312.39 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;1-fluoro-4-methylbenzene is sourced from PubChem (CID 142260812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).