2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile

C14H17ClN2O — CID 55226648

IUPAC2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCOC1)c1cccc(Cl)c1C#N
InChIInChI=1S/C14H17ClN2O/c1-17(9-11-4-3-7-18-10-11)14-6-2-5-13(15)12(14)8-16/h2,5-6,11H,3-4,7,9-10H2,1H3
InChIKeyGBAVIXSFNQXJLJ-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.07
Rot. Bonds3

About 2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile

2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile (PubChem CID 55226648) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile
PubChem CID55226648
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCOC1)c1cccc(Cl)c1C#N
InChIInChI=1S/C14H17ClN2O/c1-17(9-11-4-3-7-18-10-11)14-6-2-5-13(15)12(14)8-16/h2,5-6,11H,3-4,7,9-10H2,1H3
InChIKeyGBAVIXSFNQXJLJ-UHFFFAOYSA-N
XLogP3.07
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile?
The IUPAC name of 2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile (CID 55226648) is 2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile is CN(CC1CCCOC1)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile?
The InChIKey is GBAVIXSFNQXJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-17(9-11-4-3-7-18-10-11)14-6-2-5-13(15)12(14)8-16/h2,5-6,11H,3-4,7,9-10H2,1H3.
What are the key properties of 2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile?
2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[methyl(oxan-3-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 55226648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).