(E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one

C13H17NO2 — CID 10013701

IUPAC(E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(O)ccc1CN(C)C
InChIInChI=1S/C13H17NO2/c1-10(15)4-5-11-8-13(16)7-6-12(11)9-14(2)3/h4-8,16H,9H2,1-3H3/b5-4+
InChIKeyXOHRWRQFRAZUAD-SNAWJCMRSA-N
MW219.28 g/mol
LogP2.06
Rot. Bonds4

About (E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one

(E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one (PubChem CID 10013701) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one
PubChem CID10013701
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(O)ccc1CN(C)C
InChIInChI=1S/C13H17NO2/c1-10(15)4-5-11-8-13(16)7-6-12(11)9-14(2)3/h4-8,16H,9H2,1-3H3/b5-4+
InChIKeyXOHRWRQFRAZUAD-SNAWJCMRSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one (CID 10013701) is (E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one is CC(=O)/C=C/c1cc(O)ccc1CN(C)C.
What is the InChIKey of (E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one?
The InChIKey is XOHRWRQFRAZUAD-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(15)4-5-11-8-13(16)7-6-12(11)9-14(2)3/h4-8,16H,9H2,1-3H3/b5-4+.
What are the key properties of (E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one?
(E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[(dimethylamino)methyl]-5-hydroxyphenyl]but-3-en-2-one is sourced from PubChem (CID 10013701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).