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

C15H18N2O — CID 115254079

IUPAC2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1coc2ccccc12
InChIInChI=1S/C15H18N2O/c1-2-12(9-16)10-17-8-7-13-11-18-15-6-4-3-5-14(13)15/h3-6,11-12,17H,2,7-8,10H2,1H3
InChIKeyTYVFJUQGRNBDQV-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.11
Rot. Bonds6

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

2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile (PubChem CID 115254079) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile
PubChem CID115254079
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1coc2ccccc12
InChIInChI=1S/C15H18N2O/c1-2-12(9-16)10-17-8-7-13-11-18-15-6-4-3-5-14(13)15/h3-6,11-12,17H,2,7-8,10H2,1H3
InChIKeyTYVFJUQGRNBDQV-UHFFFAOYSA-N
XLogP3.11
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.11
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

2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
CID 115254066
N-[2-(1-benzofuran-3-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206607
2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid
CID 83641419
1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile
CID 115245466
2-(1-benzofuran-3-ylmethylamino)propanenitrile
CID 115130217
4-(1-benzofuran-3-yl)-N-ethylbutan-2-amine
CID 80703561
N-[2-(1-benzofuran-3-yl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186726
2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile
CID 115254045
2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile
CID 115254073
N-[2-(1-benzofuran-3-yl)ethyl]-2-hydroxypropanamide
CID 115140987
N'-(1-benzofuran-3-ylmethyl)-2-ethylpropane-1,3-diamine
CID 115251519
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile
CID 115254062

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile?
The IUPAC name of 2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile (CID 115254079) is 2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile is CCC(C#N)CNCCc1coc2ccccc12.
What is the InChIKey of 2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile?
The InChIKey is TYVFJUQGRNBDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-2-12(9-16)10-17-8-7-13-11-18-15-6-4-3-5-14(13)15/h3-6,11-12,17H,2,7-8,10H2,1H3.
What are the key properties of 2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile?
2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile has a molecular weight of 242.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile is sourced from PubChem (CID 115254079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).