2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile

C17H18N2O2 — CID 43435306

IUPAC2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNC1CCCc2occc21
InChIInChI=1S/C17H18N2O2/c18-9-11-21-16-6-2-1-4-13(16)12-19-15-5-3-7-17-14(15)8-10-20-17/h1-2,4,6,8,10,15,19H,3,5,7,11-12H2
InChIKeyKEVXKLHCWGXAJH-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.35
Rot. Bonds5

About 2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile

2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 43435306) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile
PubChem CID43435306
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNC1CCCc2occc21
InChIInChI=1S/C17H18N2O2/c18-9-11-21-16-6-2-1-4-13(16)12-19-15-5-3-7-17-14(15)8-10-20-17/h1-2,4,6,8,10,15,19H,3,5,7,11-12H2
InChIKeyKEVXKLHCWGXAJH-UHFFFAOYSA-N
XLogP3.35
TPSA58.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile with MolForge

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208241
2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 61390451
N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 54941936
2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile
CID 43778465
N-(1-benzothiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 60761723
2-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenoxy]acetonitrile
CID 43220626
2-[2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
CID 107849941
3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile
CID 43208274
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43583773
N-[(2-methoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43431605
N-[(4-phenylmethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113221605
N-(2-phenoxyethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466439

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile (CID 43435306) is 2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1CNC1CCCc2occc21.
What is the InChIKey of 2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is KEVXKLHCWGXAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-9-11-21-16-6-2-1-4-13(16)12-19-15-5-3-7-17-14(15)8-10-20-17/h1-2,4,6,8,10,15,19H,3,5,7,11-12H2.
What are the key properties of 2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile?
2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43435306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).