2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile

C16H22N2O — CID 115254139

IUPAC2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H22N2O/c1-3-13(11-17)12-18(2)8-6-14-4-5-16-15(10-14)7-9-19-16/h4-5,10,13H,3,6-9,12H2,1-2H3
InChIKeyNPAMXIUWBGNAPZ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.65
Rot. Bonds6

About 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile

2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile (PubChem CID 115254139) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile
PubChem CID115254139
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile
SMILESCCC(C#N)CN(C)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H22N2O/c1-3-13(11-17)12-18(2)8-6-14-4-5-16-15(10-14)7-9-19-16/h4-5,10,13H,3,6-9,12H2,1-2H3
InChIKeyNPAMXIUWBGNAPZ-UHFFFAOYSA-N
XLogP2.65
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile
CID 115254062
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide
CID 117043556
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide
CID 115172701
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136296
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-N,2-trimethylpropane-1,2-diamine
CID 115222534
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol
CID 115225274
3-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
CID 115135033
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine
CID 65445941
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490999

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile?
The IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile (CID 115254139) is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile is CCC(C#N)CN(C)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile?
The InChIKey is NPAMXIUWBGNAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-13(11-17)12-18(2)8-6-14-4-5-16-15(10-14)7-9-19-16/h4-5,10,13H,3,6-9,12H2,1-2H3.
What are the key properties of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile?
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile has a molecular weight of 258.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile is sourced from PubChem (CID 115254139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).