3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile

C15H18N2O2 — CID 70568921

IUPAC3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile
SMILESC=C(C)c1c(OC)cc(CC(C#N)=CN)cc1OC
InChIInChI=1S/C15H18N2O2/c1-10(2)15-13(18-3)6-11(7-14(15)19-4)5-12(8-16)9-17/h6-8H,1,5,16H2,2-4H3
InChIKeyGAEFLTITBFSUJI-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.65
Rot. Bonds5

About 3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile

3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile (PubChem CID 70568921) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile
PubChem CID70568921
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile
SMILESC=C(C)c1c(OC)cc(CC(C#N)=CN)cc1OC
InChIInChI=1S/C15H18N2O2/c1-10(2)15-13(18-3)6-11(7-14(15)19-4)5-12(8-16)9-17/h6-8H,1,5,16H2,2-4H3
InChIKeyGAEFLTITBFSUJI-UHFFFAOYSA-N
XLogP2.65
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.65
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 3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile?
The IUPAC name of 3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile (CID 70568921) is 3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile.
What is the SMILES notation for 3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile?
The canonical SMILES for 3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile is C=C(C)c1c(OC)cc(CC(C#N)=CN)cc1OC.
What is the InChIKey of 3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile?
The InChIKey is GAEFLTITBFSUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(2)15-13(18-3)6-11(7-14(15)19-4)5-12(8-16)9-17/h6-8H,1,5,16H2,2-4H3.
What are the key properties of 3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile?
3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile has a molecular weight of 258.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methyl]prop-2-enenitrile is sourced from PubChem (CID 70568921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).