2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile

C13H16N2O — CID 97168922

IUPAC2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1C[C@@H]1COCC[C@H]1N
InChIInChI=1S/C13H16N2O/c14-8-11-4-2-1-3-10(11)7-12-9-16-6-5-13(12)15/h1-4,12-13H,5-7,9,15H2/t12-,13-/m1/s1
InChIKeyQWCMAAQXPJPLSA-CHWSQXEVSA-N
MW216.28 g/mol
LogP1.46
Rot. Bonds2

About 2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile

2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile (PubChem CID 97168922) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile
PubChem CID97168922
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1C[C@@H]1COCC[C@H]1N
InChIInChI=1S/C13H16N2O/c14-8-11-4-2-1-3-10(11)7-12-9-16-6-5-13(12)15/h1-4,12-13H,5-7,9,15H2/t12-,13-/m1/s1
InChIKeyQWCMAAQXPJPLSA-CHWSQXEVSA-N
XLogP1.46
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-aminooxan-3-yl)methyl]benzonitrile
CID 71649115
2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
CID 97177566
2-[[(3S,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
CID 97177568
4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile
CID 97168908
2-[(4-oxooxan-3-yl)methyl]benzonitrile
CID 71649505
2-[[(2R)-oxiran-2-yl]methyl]benzonitrile
CID 15016400
1-(2-cyanophenyl)-N-(oxolan-3-yl)methanesulfonamide
CID 80713021
3-[(4-chloro-2-fluorophenyl)methyl]oxan-4-amine
CID 106468971
3-[(4-chlorophenyl)methyl]oxan-4-amine;hydrochloride
CID 118991797
1-(2-cyanophenyl)-N-[1-(oxolan-3-yl)ethyl]methanesulfonamide
CID 115752971
3-[(2-bromophenyl)methyl]oxan-4-ol
CID 106471230
4-[(2-cyanophenyl)methyl]morpholine-3-carboxamide
CID 83092917

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile (CID 97168922) is 2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile is N#Cc1ccccc1C[C@@H]1COCC[C@H]1N.
What is the InChIKey of 2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile?
The InChIKey is QWCMAAQXPJPLSA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H16N2O/c14-8-11-4-2-1-3-10(11)7-12-9-16-6-5-13(12)15/h1-4,12-13H,5-7,9,15H2/t12-,13-/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile?
2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 97168922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).