3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile

C12H14N2 — CID 169473618

IUPAC3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile
SMILESCNCC=Cc1c(C)cccc1C#N
InChIInChI=1S/C12H14N2/c1-10-5-3-6-11(9-13)12(10)7-4-8-14-2/h3-7,14H,8H2,1-2H3
InChIKeyHRKJJFSKDPMTCY-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.10
Rot. Bonds3

About 3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile

3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile (PubChem CID 169473618) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile
PubChem CID169473618
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile
SMILESCNCC=Cc1c(C)cccc1C#N
InChIInChI=1S/C12H14N2/c1-10-5-3-6-11(9-13)12(10)7-4-8-14-2/h3-7,14H,8H2,1-2H3
InChIKeyHRKJJFSKDPMTCY-UHFFFAOYSA-N
XLogP2.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile?
The IUPAC name of 3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile (CID 169473618) is 3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile.
What is the SMILES notation for 3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile?
The canonical SMILES for 3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile is CNCC=Cc1c(C)cccc1C#N.
What is the InChIKey of 3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile?
The InChIKey is HRKJJFSKDPMTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-10-5-3-6-11(9-13)12(10)7-4-8-14-2/h3-7,14H,8H2,1-2H3.
What are the key properties of 3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile?
3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile is sourced from PubChem (CID 169473618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).