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

C13H16N2O — CID 97168908

IUPAC4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@@H]2COCC[C@@H]2N)cc1
InChIInChI=1S/C13H16N2O/c14-8-11-3-1-10(2-4-11)7-12-9-16-6-5-13(12)15/h1-4,12-13H,5-7,9,15H2/t12-,13+/m1/s1
InChIKeyXGMBHKYEJABGDU-OLZOCXBDSA-N
MW216.28 g/mol
LogP1.46
Rot. Bonds2

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

4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile (PubChem CID 97168908) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile
PubChem CID97168908
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@@H]2COCC[C@@H]2N)cc1
InChIInChI=1S/C13H16N2O/c14-8-11-3-1-10(2-4-11)7-12-9-16-6-5-13(12)15/h1-4,12-13H,5-7,9,15H2/t12-,13+/m1/s1
InChIKeyXGMBHKYEJABGDU-OLZOCXBDSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile (CID 97168908) is 4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile is N#Cc1ccc(C[C@@H]2COCC[C@@H]2N)cc1.
What is the InChIKey of 4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile?
The InChIKey is XGMBHKYEJABGDU-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H16N2O/c14-8-11-3-1-10(2-4-11)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 4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile?
4-[[(3S,4S)-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 4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 97168908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).