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

C15H20N2O — CID 115254062

IUPAC2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H20N2O/c1-2-12(10-16)11-17-7-5-13-3-4-15-14(9-13)6-8-18-15/h3-4,9,12,17H,2,5-8,11H2,1H3
InChIKeyUHLIFNJZWONOTI-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.30
Rot. Bonds6

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

2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile (PubChem CID 115254062) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile
PubChem CID115254062
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H20N2O/c1-2-12(10-16)11-17-7-5-13-3-4-15-14(9-13)6-8-18-15/h3-4,9,12,17H,2,5-8,11H2,1H3
InChIKeyUHLIFNJZWONOTI-UHFFFAOYSA-N
XLogP2.30
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethylbutan-1-amine
CID 115756831
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 65445582
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile
CID 115254139
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile
CID 115253758
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pent-1-yn-3-amine
CID 106229543
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine
CID 115200827
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-ethoxyethyl)ethanamine
CID 65431785
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine
CID 65446335
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethane-1,2-diamine
CID 65444450
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]pentan-3-ol
CID 65446932
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpropan-1-amine
CID 65446095
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile?
The IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile (CID 115254062) is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile is CCC(C#N)CNCCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile?
The InChIKey is UHLIFNJZWONOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-2-12(10-16)11-17-7-5-13-3-4-15-14(9-13)6-8-18-15/h3-4,9,12,17H,2,5-8,11H2,1H3.
What are the key properties of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile?
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile has a molecular weight of 244.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 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)ethylamino]methyl]butanenitrile is sourced from PubChem (CID 115254062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).