(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile

C19H20N2O2 — CID 143199000

IUPAC(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile
SMILESCNc1ccc(/C(=C\C#N)c2cc(OC)cc(OC)c2)cc1C
InChIInChI=1S/C19H20N2O2/c1-13-9-14(5-6-19(13)21-2)18(7-8-20)15-10-16(22-3)12-17(11-15)23-4/h5-7,9-12,21H,1-4H3/b18-7+
InChIKeyHOFJHWDCYQNNSX-CNHKJKLMSA-N
MW308.38 g/mol
LogP4.01
Rot. Bonds5

About (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile

(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile (PubChem CID 143199000) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile
PubChem CID143199000
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile
SMILESCNc1ccc(/C(=C\C#N)c2cc(OC)cc(OC)c2)cc1C
InChIInChI=1S/C19H20N2O2/c1-13-9-14(5-6-19(13)21-2)18(7-8-20)15-10-16(22-3)12-17(11-15)23-4/h5-7,9-12,21H,1-4H3/b18-7+
InChIKeyHOFJHWDCYQNNSX-CNHKJKLMSA-N
XLogP4.01
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile (CID 143199000) is (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile is CNc1ccc(/C(=C\C#N)c2cc(OC)cc(OC)c2)cc1C.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile?
The InChIKey is HOFJHWDCYQNNSX-CNHKJKLMSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-13-9-14(5-6-19(13)21-2)18(7-8-20)15-10-16(22-3)12-17(11-15)23-4/h5-7,9-12,21H,1-4H3/b18-7+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile?
(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile has a molecular weight of 308.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 143199000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).