1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile

C16H18N2O — CID 115245466

IUPAC1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(CNCCc2coc3ccccc23)CCC1
InChIInChI=1S/C16H18N2O/c17-11-16(7-3-8-16)12-18-9-6-13-10-19-15-5-2-1-4-14(13)15/h1-2,4-5,10,18H,3,6-9,12H2
InChIKeyGSEDUQJBKAAUFP-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.26
Rot. Bonds5

About 1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile

1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile (PubChem CID 115245466) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile
PubChem CID115245466
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(CNCCc2coc3ccccc23)CCC1
InChIInChI=1S/C16H18N2O/c17-11-16(7-3-8-16)12-18-9-6-13-10-19-15-5-2-1-4-14(13)15/h1-2,4-5,10,18H,3,6-9,12H2
InChIKeyGSEDUQJBKAAUFP-UHFFFAOYSA-N
XLogP3.26
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.26
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

1-(1-benzofuran-3-ylmethyl)cyclobutane-1-carbonitrile
CID 116929257
N-[2-(1-benzofuran-3-yl)ethyl]-1-cyanocyclobutane-1-carboxamide
CID 115183377
1-[[2-(1-benzofuran-3-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242624
1-[[2-(2-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242531
2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid
CID 83641419
2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile
CID 115254079
N-[2-(1-benzofuran-3-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206607
1-[(1-benzofuran-3-ylmethylamino)methyl]cyclohexan-1-ol
CID 78963908
1-(1-benzofuran-3-yl)cyclobutane-1-carbonitrile
CID 83699241
N-[2-(1-benzofuran-3-yl)ethyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182419
3-[[2-(2-bromophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248180
1-[[2-(3-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242532

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile (CID 115245466) is 1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile is N#CC1(CNCCc2coc3ccccc23)CCC1.
What is the InChIKey of 1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile?
The InChIKey is GSEDUQJBKAAUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c17-11-16(7-3-8-16)12-18-9-6-13-10-19-15-5-2-1-4-14(13)15/h1-2,4-5,10,18H,3,6-9,12H2.
What are the key properties of 1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile?
1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile has a molecular weight of 254.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115245466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).