2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile

C13H15ClN2O — CID 113383343

IUPAC2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile
SMILESCCN(CC#N)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C13H15ClN2O/c1-2-16(5-4-15)9-11-8-12(14)7-10-3-6-17-13(10)11/h7-8H,2-3,5-6,9H2,1H3
InChIKeyZPRUVMHEDWSFTD-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.62
Rot. Bonds4

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile

2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile (PubChem CID 113383343) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile
PubChem CID113383343
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile
SMILESCCN(CC#N)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C13H15ClN2O/c1-2-16(5-4-15)9-11-8-12(14)7-10-3-6-17-13(10)11/h7-8H,2-3,5-6,9H2,1H3
InChIKeyZPRUVMHEDWSFTD-UHFFFAOYSA-N
XLogP2.62
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile (CID 113383343) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile is CCN(CC#N)Cc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile?
The InChIKey is ZPRUVMHEDWSFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-2-16(5-4-15)9-11-8-12(14)7-10-3-6-17-13(10)11/h7-8H,2-3,5-6,9H2,1H3.
What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile?
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile is sourced from PubChem (CID 113383343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).