4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile

C16H16N2O — CID 44568213

IUPAC4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile
SMILESCN(C)Cc1ccccc1Oc1ccc(C#N)cc1
InChIInChI=1S/C16H16N2O/c1-18(2)12-14-5-3-4-6-16(14)19-15-9-7-13(11-17)8-10-15/h3-10H,12H2,1-2H3
InChIKeyRQDOQYXVLGVVBA-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.41
Rot. Bonds4

About 4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile

4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile (PubChem CID 44568213) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile
PubChem CID44568213
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile
SMILESCN(C)Cc1ccccc1Oc1ccc(C#N)cc1
InChIInChI=1S/C16H16N2O/c1-18(2)12-14-5-3-4-6-16(14)19-15-9-7-13(11-17)8-10-15/h3-10H,12H2,1-2H3
InChIKeyRQDOQYXVLGVVBA-UHFFFAOYSA-N
XLogP3.41
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile?
The IUPAC name of 4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile (CID 44568213) is 4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile is CN(C)Cc1ccccc1Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile?
The InChIKey is RQDOQYXVLGVVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-18(2)12-14-5-3-4-6-16(14)19-15-9-7-13(11-17)8-10-15/h3-10H,12H2,1-2H3.
What are the key properties of 4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile?
4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]phenoxy]benzonitrile is sourced from PubChem (CID 44568213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).