3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile

C17H20N2O2 — CID 111467740

IUPAC3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile
SMILESCc1cc(C(C)(O)CNCc2cccc(C#N)c2)c(C)o1
InChIInChI=1S/C17H20N2O2/c1-12-7-16(13(2)21-12)17(3,20)11-19-10-15-6-4-5-14(8-15)9-18/h4-8,19-20H,10-11H2,1-3H3
InChIKeyCMBOFDWNHRTSDR-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.77
Rot. Bonds5

About 3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile

3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile (PubChem CID 111467740) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile
PubChem CID111467740
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile
SMILESCc1cc(C(C)(O)CNCc2cccc(C#N)c2)c(C)o1
InChIInChI=1S/C17H20N2O2/c1-12-7-16(13(2)21-12)17(3,20)11-19-10-15-6-4-5-14(8-15)9-18/h4-8,19-20H,10-11H2,1-3H3
InChIKeyCMBOFDWNHRTSDR-UHFFFAOYSA-N
XLogP2.77
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylfuran-3-yl)-1-[(3-ethoxyphenyl)methylamino]propan-2-ol
CID 111467685
2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol
CID 111467680
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile
CID 114941202
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111467648
4-cyano-N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-methylpyrrole-2-carboxamide
CID 111912031
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile (CID 111467740) is 3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile is Cc1cc(C(C)(O)CNCc2cccc(C#N)c2)c(C)o1.
What is the InChIKey of 3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile?
The InChIKey is CMBOFDWNHRTSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-7-16(13(2)21-12)17(3,20)11-19-10-15-6-4-5-14(8-15)9-18/h4-8,19-20H,10-11H2,1-3H3.
What are the key properties of 3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile?
3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile is sourced from PubChem (CID 111467740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).