4-(oxolan-2-ylmethylamino)benzonitrile

C12H14N2O — CID 43176893

IUPAC4-(oxolan-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCCO2)cc1
InChIInChI=1S/C12H14N2O/c13-8-10-3-5-11(6-4-10)14-9-12-2-1-7-15-12/h3-6,12,14H,1-2,7,9H2
InChIKeyVSWQKLKIFGJADX-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.15
Rot. Bonds3

About 4-(oxolan-2-ylmethylamino)benzonitrile

4-(oxolan-2-ylmethylamino)benzonitrile (PubChem CID 43176893) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylamino)benzonitrile
PubChem CID43176893
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-(oxolan-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCCO2)cc1
InChIInChI=1S/C12H14N2O/c13-8-10-3-5-11(6-4-10)14-9-12-2-1-7-15-12/h3-6,12,14H,1-2,7,9H2
InChIKeyVSWQKLKIFGJADX-UHFFFAOYSA-N
XLogP2.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(oxolan-2-ylmethylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-cyanoanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015978
4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
CID 1439821
4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]benzonitrile
CID 124545796
[4-(oxolan-2-ylmethylamino)phenyl]methanol
CID 83962258
3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile
CID 102815946
4-iodo-N-(oxan-2-ylmethyl)aniline
CID 43403484
4-(oxolan-2-ylmethylamino)benzamide
CID 43179718
4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102896695
4-[[4-(oxolan-2-ylmethylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112935685
N-[4-(oxolan-2-ylmethylamino)phenyl]methanesulfonamide
CID 82833910
N-(cyclopropylmethyl)-4-(oxolan-2-ylmethoxy)aniline
CID 54799656
4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile
CID 176963413

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethylamino)benzonitrile?
The IUPAC name of 4-(oxolan-2-ylmethylamino)benzonitrile (CID 43176893) is 4-(oxolan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-(oxolan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 4-(oxolan-2-ylmethylamino)benzonitrile is N#Cc1ccc(NCC2CCCO2)cc1.
What is the InChIKey of 4-(oxolan-2-ylmethylamino)benzonitrile?
The InChIKey is VSWQKLKIFGJADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-8-10-3-5-11(6-4-10)14-9-12-2-1-7-15-12/h3-6,12,14H,1-2,7,9H2.
What are the key properties of 4-(oxolan-2-ylmethylamino)benzonitrile?
4-(oxolan-2-ylmethylamino)benzonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 43176893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).