2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide

C12H14N2O — CID 117043556

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide
SMILESCN(C#N)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C12H14N2O/c1-14(9-13)6-4-10-2-3-12-11(8-10)5-7-15-12/h2-3,8H,4-7H2,1H3
InChIKeyXKBYKPHTWVGLDT-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.58
Rot. Bonds3

About 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide

2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide (PubChem CID 117043556) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide
PubChem CID117043556
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide
SMILESCN(C#N)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C12H14N2O/c1-14(9-13)6-4-10-2-3-12-11(8-10)5-7-15-12/h2-3,8H,4-7H2,1H3
InChIKeyXKBYKPHTWVGLDT-UHFFFAOYSA-N
XLogP1.58
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide
CID 115172701
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile
CID 115254139
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol
CID 115225274
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
2-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 65429361
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136296
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115222534
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile
CID 115231859
3-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
CID 115135033
2-[cyclopentyl-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino]acetonitrile
CID 65446365

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide (CID 117043556) is 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide is CN(C#N)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide?
The InChIKey is XKBYKPHTWVGLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-14(9-13)6-4-10-2-3-12-11(8-10)5-7-15-12/h2-3,8H,4-7H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide?
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide has a molecular weight of 202.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide is sourced from PubChem (CID 117043556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).