(Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane

C13H20N2O — CID 176996851

IUPAC(Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane
SMILESCC.CN(C)c1cc(N)ccc1/C=C\C=O
InChIInChI=1S/C11H14N2O.C2H6/c1-13(2)11-8-10(12)6-5-9(11)4-3-7-14;1-2/h3-8H,12H2,1-2H3;1-2H3/b4-3-;
InChIKeyYANYOZZSVJAZKU-LNKPDPKZSA-N
MW220.32 g/mol
LogP2.57
Rot. Bonds3

About (Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane

(Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane (PubChem CID 176996851) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane.

Molecular Properties

Compound Name(Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane
PubChem CID176996851
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane
SMILESCC.CN(C)c1cc(N)ccc1/C=C\C=O
InChIInChI=1S/C11H14N2O.C2H6/c1-13(2)11-8-10(12)6-5-9(11)4-3-7-14;1-2/h3-8H,12H2,1-2H3;1-2H3/b4-3-;
InChIKeyYANYOZZSVJAZKU-LNKPDPKZSA-N
XLogP2.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane?
The IUPAC name of (Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane (CID 176996851) is (Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane.
What is the SMILES notation for (Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane?
The canonical SMILES for (Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane is CC.CN(C)c1cc(N)ccc1/C=C\C=O.
What is the InChIKey of (Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane?
The InChIKey is YANYOZZSVJAZKU-LNKPDPKZSA-N. The full InChI is InChI=1S/C11H14N2O.C2H6/c1-13(2)11-8-10(12)6-5-9(11)4-3-7-14;1-2/h3-8H,12H2,1-2H3;1-2H3/b4-3-;.
What are the key properties of (Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane?
(Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane has a molecular weight of 220.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane is sourced from PubChem (CID 176996851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).