4-amino-3-(oxolan-2-ylmethoxy)benzonitrile

C12H14N2O2 — CID 104712496

IUPAC4-amino-3-(oxolan-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(N)c(OCC2CCCO2)c1
InChIInChI=1S/C12H14N2O2/c13-7-9-3-4-11(14)12(6-9)16-8-10-2-1-5-15-10/h3-4,6,10H,1-2,5,8,14H2
InChIKeyGLLFXZGSZBLPCA-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.70
Rot. Bonds3

About 4-amino-3-(oxolan-2-ylmethoxy)benzonitrile

4-amino-3-(oxolan-2-ylmethoxy)benzonitrile (PubChem CID 104712496) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-amino-3-(oxolan-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(oxolan-2-ylmethoxy)benzonitrile
PubChem CID104712496
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-amino-3-(oxolan-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(N)c(OCC2CCCO2)c1
InChIInChI=1S/C12H14N2O2/c13-7-9-3-4-11(14)12(6-9)16-8-10-2-1-5-15-10/h3-4,6,10H,1-2,5,8,14H2
InChIKeyGLLFXZGSZBLPCA-UHFFFAOYSA-N
XLogP1.70
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015
3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile
CID 65158672
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
6-amino-4-(oxolan-2-ylmethoxy)pyridine-3-carbonitrile
CID 118036975
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile
CID 43331128
4-amino-3-cyclobutyloxybenzonitrile
CID 112623559
5-bromo-4-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 66111356
4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 116736428
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(oxolan-2-ylmethoxy)benzonitrile?
The IUPAC name of 4-amino-3-(oxolan-2-ylmethoxy)benzonitrile (CID 104712496) is 4-amino-3-(oxolan-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 4-amino-3-(oxolan-2-ylmethoxy)benzonitrile?
The canonical SMILES for 4-amino-3-(oxolan-2-ylmethoxy)benzonitrile is N#Cc1ccc(N)c(OCC2CCCO2)c1.
What is the InChIKey of 4-amino-3-(oxolan-2-ylmethoxy)benzonitrile?
The InChIKey is GLLFXZGSZBLPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-7-9-3-4-11(14)12(6-9)16-8-10-2-1-5-15-10/h3-4,6,10H,1-2,5,8,14H2.
What are the key properties of 4-amino-3-(oxolan-2-ylmethoxy)benzonitrile?
4-amino-3-(oxolan-2-ylmethoxy)benzonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(oxolan-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 104712496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).