4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile

C14H18N2O — CID 97167867

IUPAC4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile
SMILESCN[C@@H]1CCOC[C@H]1Cc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O/c1-16-14-6-7-17-10-13(14)8-11-2-4-12(9-15)5-3-11/h2-5,13-14,16H,6-8,10H2,1H3/t13-,14-/m1/s1
InChIKeyCNNOUORXMZSENV-ZIAGYGMSSA-N
MW230.31 g/mol
LogP1.73
Rot. Bonds3

About 4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile

4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile (PubChem CID 97167867) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile
PubChem CID97167867
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile
SMILESCN[C@@H]1CCOC[C@H]1Cc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O/c1-16-14-6-7-17-10-13(14)8-11-2-4-12(9-15)5-3-11/h2-5,13-14,16H,6-8,10H2,1H3/t13-,14-/m1/s1
InChIKeyCNNOUORXMZSENV-ZIAGYGMSSA-N
XLogP1.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile (CID 97167867) is 4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile is CN[C@@H]1CCOC[C@H]1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile?
The InChIKey is CNNOUORXMZSENV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18N2O/c1-16-14-6-7-17-10-13(14)8-11-2-4-12(9-15)5-3-11/h2-5,13-14,16H,6-8,10H2,1H3/t13-,14-/m1/s1.
What are the key properties of 4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile?
4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 97167867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).