4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile

C14H18N2O — CID 124546949

IUPAC4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile
SMILESCN(C[C@H]1CCCOC1)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O/c1-16(10-13-3-2-8-17-11-13)14-6-4-12(9-15)5-7-14/h4-7,13H,2-3,8,10-11H2,1H3/t13-/m1/s1
InChIKeyWGCLUYBJQQMOST-CYBMUJFWSA-N
MW230.31 g/mol
LogP2.42
Rot. Bonds3

About 4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile

4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile (PubChem CID 124546949) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile
PubChem CID124546949
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile
SMILESCN(C[C@H]1CCCOC1)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O/c1-16(10-13-3-2-8-17-11-13)14-6-4-12(9-15)5-7-14/h4-7,13H,2-3,8,10-11H2,1H3/t13-/m1/s1
InChIKeyWGCLUYBJQQMOST-CYBMUJFWSA-N
XLogP2.42
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile?
The IUPAC name of 4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile (CID 124546949) is 4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile.
What is the SMILES notation for 4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile?
The canonical SMILES for 4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile is CN(C[C@H]1CCCOC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile?
The InChIKey is WGCLUYBJQQMOST-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N2O/c1-16(10-13-3-2-8-17-11-13)14-6-4-12(9-15)5-7-14/h4-7,13H,2-3,8,10-11H2,1H3/t13-/m1/s1.
What are the key properties of 4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile?
4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[(3R)-oxan-3-yl]methyl]amino]benzonitrile is sourced from PubChem (CID 124546949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).