3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile

C18H18N2O — CID 62779378

IUPAC3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile
SMILESN#CCC(NCC1Cc2ccccc2O1)c1ccccc1
InChIInChI=1S/C18H18N2O/c19-11-10-17(14-6-2-1-3-7-14)20-13-16-12-15-8-4-5-9-18(15)21-16/h1-9,16-17,20H,10,12-13H2
InChIKeyIDRFJSOPJCOBSC-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.23
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile

3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile (PubChem CID 62779378) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile
PubChem CID62779378
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile
SMILESN#CCC(NCC1Cc2ccccc2O1)c1ccccc1
InChIInChI=1S/C18H18N2O/c19-11-10-17(14-6-2-1-3-7-14)20-13-16-12-15-8-4-5-9-18(15)21-16/h1-9,16-17,20H,10,12-13H2
InChIKeyIDRFJSOPJCOBSC-UHFFFAOYSA-N
XLogP3.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile (CID 62779378) is 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile is N#CCC(NCC1Cc2ccccc2O1)c1ccccc1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile?
The InChIKey is IDRFJSOPJCOBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-11-10-17(14-6-2-1-3-7-14)20-13-16-12-15-8-4-5-9-18(15)21-16/h1-9,16-17,20H,10,12-13H2.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile?
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile has a molecular weight of 278.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile is sourced from PubChem (CID 62779378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).