2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile

C13H16N2O — CID 103092018

IUPAC2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile
SMILESCNC(C)/C=C/c1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H16N2O/c1-10(15-2)4-5-11-6-7-13(16-3)12(8-11)9-14/h4-8,10,15H,1-3H3/b5-4+
InChIKeyLLUCBAVDULNRCM-SNAWJCMRSA-N
MW216.28 g/mol
LogP2.19
Rot. Bonds4

About 2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile

2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile (PubChem CID 103092018) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile
PubChem CID103092018
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile
SMILESCNC(C)/C=C/c1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H16N2O/c1-10(15-2)4-5-11-6-7-13(16-3)12(8-11)9-14/h4-8,10,15H,1-3H3/b5-4+
InChIKeyLLUCBAVDULNRCM-SNAWJCMRSA-N
XLogP2.19
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile (CID 103092018) is 2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile is CNC(C)/C=C/c1ccc(OC)c(C#N)c1.
What is the InChIKey of 2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile?
The InChIKey is LLUCBAVDULNRCM-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10(15-2)4-5-11-6-7-13(16-3)12(8-11)9-14/h4-8,10,15H,1-3H3/b5-4+.
What are the key properties of 2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile?
2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile is sourced from PubChem (CID 103092018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).