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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Related Compounds

(1R)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 40823010
N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 143095230
1-hydroxy-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 154531997
(1R)-1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
CID 71316005
1-[3-[3-(3-methoxyphenyl)propyl-prop-2-enylamino]propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 142649055
1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile
CID 91095644
1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 68548553
6-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848301
chromium;1-fluoro-4-methylbenzene
CID 139244082
4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile
CID 70380354
1-fluoro-4-methylbenzene;3-methylbutan-1-amine
CID 178163375
ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate
CID 71277304

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).