3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal

C13H18N2O — CID 91134747

IUPAC3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal
SMILESCN(C)CCNc1ccc(C=CC=O)cc1
InChIInChI=1S/C13H18N2O/c1-15(2)10-9-14-13-7-5-12(6-8-13)4-3-11-16/h3-8,11,14H,9-10H2,1-2H3
InChIKeyYZWXAKGDTFQWPJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.87
Rot. Bonds6

About 3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal

3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal (PubChem CID 91134747) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal
PubChem CID91134747
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal
SMILESCN(C)CCNc1ccc(C=CC=O)cc1
InChIInChI=1S/C13H18N2O/c1-15(2)10-9-14-13-7-5-12(6-8-13)4-3-11-16/h3-8,11,14H,9-10H2,1-2H3
InChIKeyYZWXAKGDTFQWPJ-UHFFFAOYSA-N
XLogP1.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal?
The IUPAC name of 3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal (CID 91134747) is 3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal is CN(C)CCNc1ccc(C=CC=O)cc1.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal?
The InChIKey is YZWXAKGDTFQWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-15(2)10-9-14-13-7-5-12(6-8-13)4-3-11-16/h3-8,11,14H,9-10H2,1-2H3.
What are the key properties of 3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal?
3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal has a molecular weight of 218.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-enal is sourced from PubChem (CID 91134747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).