4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile

C13H16N2O — CID 1439821

IUPAC4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC[C@@H]2CCCO2)cc1
InChIInChI=1S/C13H16N2O/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,13,15H,1-2,7,9-10H2/t13-/m0/s1
InChIKeyLIZLUNKGVOXYJE-ZDUSSCGKSA-N
MW216.28 g/mol
LogP1.83
Rot. Bonds4

About 4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile

4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile (PubChem CID 1439821) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
PubChem CID1439821
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC[C@@H]2CCCO2)cc1
InChIInChI=1S/C13H16N2O/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,13,15H,1-2,7,9-10H2/t13-/m0/s1
InChIKeyLIZLUNKGVOXYJE-ZDUSSCGKSA-N
XLogP1.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 107232896
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
4-(oxolan-2-ylmethylamino)benzonitrile
CID 43176893
N-[(4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 16807190
3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile
CID 43199304
N-methyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
CID 143173982
N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide
CID 62733317
N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
CID 834270
1-(oxolan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine;hydrochloride
CID 6462943
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
4-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24707627
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 54797689

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile (CID 1439821) is 4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile is N#Cc1ccc(CNC[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile?
The InChIKey is LIZLUNKGVOXYJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N2O/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,13,15H,1-2,7,9-10H2/t13-/m0/s1.
What are the key properties of 4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile?
4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 1439821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).