(E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid

C13H17NO2 — CID 15571461

IUPAC(E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-3-14(4-2)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b10-7+
InChIKeyDOERLUCWEUSMIF-JXMROGBWSA-N
MW219.28 g/mol
LogP2.63
Rot. Bonds5

About (E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid

(E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid (PubChem CID 15571461) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
PubChem CID15571461
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-3-14(4-2)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b10-7+
InChIKeyDOERLUCWEUSMIF-JXMROGBWSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-Bis(2-hydroxyethyl)-p-toluidine
CID 76497
4-(Dimethylamino)cinnamaldehyde
CID 5284506
(2E)-2-cyano-3-(4-(dimethylamino)phenyl)prop-2-enoic acid
CID 1550166
4-(4-N,N-dimethylaminophenyl)but-3-en-2-one
CID 736580
2-Propenoic acid, 2-cyano-3-[4-(diethylamino)phenyl]-
CID 5376626
Propanedioic acid, 2-((4-(dimethylamino)phenyl)methylene)-, 1,3-dimethyl ester
CID 54485307
4-(Dimethylamino)-cinnamaldehyde
CID 92224
4-Acetamidocinnamic acid
CID 5357155
trans-4-(Diethylamino)cinnamaldehyde
CID 5375106
(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 718653
2,2'-[(3-Methylphenyl)imino]diacetic acid
CID 765166
1-(4-Isopropylphenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid
CID 1489736

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid (CID 15571461) is (E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid is CCN(CC)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The InChIKey is DOERLUCWEUSMIF-JXMROGBWSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-14(4-2)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b10-7+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 15571461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).