4-amino-4-(4-aminophenyl)but-3-en-2-one

C10H12N2O — CID 174747423

IUPAC4-amino-4-(4-aminophenyl)but-3-en-2-one
SMILESCC(=O)C=C(N)c1ccc(N)cc1
InChIInChI=1S/C10H12N2O/c1-7(13)6-10(12)8-2-4-9(11)5-3-8/h2-6H,11-12H2,1H3
InChIKeyYMQZMRUMDMGZJG-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.16
Rot. Bonds2

About 4-amino-4-(4-aminophenyl)but-3-en-2-one

4-amino-4-(4-aminophenyl)but-3-en-2-one (PubChem CID 174747423) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-amino-4-(4-aminophenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-amino-4-(4-aminophenyl)but-3-en-2-one
PubChem CID174747423
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name4-amino-4-(4-aminophenyl)but-3-en-2-one
SMILESCC(=O)C=C(N)c1ccc(N)cc1
InChIInChI=1S/C10H12N2O/c1-7(13)6-10(12)8-2-4-9(11)5-3-8/h2-6H,11-12H2,1H3
InChIKeyYMQZMRUMDMGZJG-UHFFFAOYSA-N
XLogP1.16
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-aminoprop-1-enyl]aniline
CID 145170483
4-aminobenzamide;methanol
CID 144801245
4-aminobenzenecarbothioic S-acid
CID 18539755
(4-aminophenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 2776675
(Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one
CID 117062251
[amino-(4-aminophenyl)methylidene]azanium
CID 3289295
(Z)-4-amino-2-oxo-4-phenylbut-3-enamide
CID 164569875
4-[(E)-1-amino-3-fluoroprop-1-enyl]aniline
CID 129289944
methyl (E)-3-amino-3-(4-fluorophenyl)prop-2-enoate
CID 67214792
4-aminobenzoic acid;hydrofluoride
CID 159690577
bis(1-(4-aminophenyl)ethanone);yttrium
CID 58212341
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-aminophenyl)but-3-en-2-one?
The IUPAC name of 4-amino-4-(4-aminophenyl)but-3-en-2-one (CID 174747423) is 4-amino-4-(4-aminophenyl)but-3-en-2-one.
What is the SMILES notation for 4-amino-4-(4-aminophenyl)but-3-en-2-one?
The canonical SMILES for 4-amino-4-(4-aminophenyl)but-3-en-2-one is CC(=O)C=C(N)c1ccc(N)cc1.
What is the InChIKey of 4-amino-4-(4-aminophenyl)but-3-en-2-one?
The InChIKey is YMQZMRUMDMGZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7(13)6-10(12)8-2-4-9(11)5-3-8/h2-6H,11-12H2,1H3.
What are the key properties of 4-amino-4-(4-aminophenyl)but-3-en-2-one?
4-amino-4-(4-aminophenyl)but-3-en-2-one has a molecular weight of 176.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-aminophenyl)but-3-en-2-one is sourced from PubChem (CID 174747423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).