(E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal

C13H17NO2 — CID 175554598

IUPAC(E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal
SMILESCc1ccc(O)c(/C(C=O)=C\CN(C)C)c1
InChIInChI=1S/C13H17NO2/c1-10-4-5-13(16)12(8-10)11(9-15)6-7-14(2)3/h4-6,8-9,16H,7H2,1-3H3/b11-6-
InChIKeyKNONHUOBMOARPN-WDZFZDKYSA-N
MW219.28 g/mol
LogP1.84
Rot. Bonds4

About (E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal

(E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal (PubChem CID 175554598) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal
PubChem CID175554598
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal
SMILESCc1ccc(O)c(/C(C=O)=C\CN(C)C)c1
InChIInChI=1S/C13H17NO2/c1-10-4-5-13(16)12(8-10)11(9-15)6-7-14(2)3/h4-6,8-9,16H,7H2,1-3H3/b11-6-
InChIKeyKNONHUOBMOARPN-WDZFZDKYSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.84
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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Related Compounds

(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
2-but-1-en-2-yl-4-methylphenol
CID 142975945
2-hydroxy-N-(2-hydroxyethyl)-N,5-dimethylbenzamide
CID 60652527
2-[(Z)-1-aminobut-1-enyl]-4-methylphenol
CID 142053598
N-[4-(dimethylamino)butan-2-yl]-2-hydroxy-5-methylbenzamide
CID 54968038
2-hydroxy-N,5-dimethyl-N-(2-methylprop-2-enyl)benzamide
CID 115968436
N-(2,2-difluoroethyl)-2-hydroxy-N,5-dimethylbenzamide
CID 115611587
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771227
potassium 2-hydroxy-5-methylbenzoate
CID 67847974
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
4-(2-hydroxy-5-methylbenzoyl)benzaldehyde
CID 143547610
1-(2-hydroxy-5-methylphenyl)-2-(methylamino)ethanone
CID 82600157

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal?
The IUPAC name of (E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal (CID 175554598) is (E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal.
What is the SMILES notation for (E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal?
The canonical SMILES for (E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal is Cc1ccc(O)c(/C(C=O)=C\CN(C)C)c1.
What is the InChIKey of (E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal?
The InChIKey is KNONHUOBMOARPN-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-4-5-13(16)12(8-10)11(9-15)6-7-14(2)3/h4-6,8-9,16H,7H2,1-3H3/b11-6-.
What are the key properties of (E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal?
(E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal has a molecular weight of 219.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-2-(2-hydroxy-5-methylphenyl)but-2-enal is sourced from PubChem (CID 175554598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).