5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile

C14H19N3S — CID 114063792

IUPAC5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile
SMILESCC1CN(c2ccc(CN)cc2C#N)CC(C)S1
InChIInChI=1S/C14H19N3S/c1-10-8-17(9-11(2)18-10)14-4-3-12(6-15)5-13(14)7-16/h3-5,10-11H,6,8-9,15H2,1-2H3
InChIKeyVITFBRTYZHMQBE-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.35
Rot. Bonds2

About 5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile

5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile (PubChem CID 114063792) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile
PubChem CID114063792
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile
SMILESCC1CN(c2ccc(CN)cc2C#N)CC(C)S1
InChIInChI=1S/C14H19N3S/c1-10-8-17(9-11(2)18-10)14-4-3-12(6-15)5-13(14)7-16/h3-5,10-11H,6,8-9,15H2,1-2H3
InChIKeyVITFBRTYZHMQBE-UHFFFAOYSA-N
XLogP2.35
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile?
The IUPAC name of 5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile (CID 114063792) is 5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile.
What is the SMILES notation for 5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile?
The canonical SMILES for 5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile is CC1CN(c2ccc(CN)cc2C#N)CC(C)S1.
What is the InChIKey of 5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile?
The InChIKey is VITFBRTYZHMQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-10-8-17(9-11(2)18-10)14-4-3-12(6-15)5-13(14)7-16/h3-5,10-11H,6,8-9,15H2,1-2H3.
What are the key properties of 5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile?
5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile has a molecular weight of 261.39 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(2,6-dimethylthiomorpholin-4-yl)benzonitrile is sourced from PubChem (CID 114063792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).