3-amino-1-(4-aminophenyl)prop-2-en-1-one

C9H10N2O — CID 70629831

IUPAC3-amino-1-(4-aminophenyl)prop-2-en-1-one
SMILESNC=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C9H10N2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-6H,10-11H2
InChIKeyLAWLFKRYEMFTDV-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.92
Rot. Bonds2

About 3-amino-1-(4-aminophenyl)prop-2-en-1-one

3-amino-1-(4-aminophenyl)prop-2-en-1-one (PubChem CID 70629831) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-amino-1-(4-aminophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-1-(4-aminophenyl)prop-2-en-1-one
PubChem CID70629831
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name3-amino-1-(4-aminophenyl)prop-2-en-1-one
SMILESNC=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C9H10N2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-6H,10-11H2
InChIKeyLAWLFKRYEMFTDV-UHFFFAOYSA-N
XLogP0.92
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.92
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

2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate
CID 133059277
1-(4-aminophenyl)-3-methylsulfonylprop-2-en-1-one
CID 88605757
1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 2859153
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 12051019
(E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one
CID 166741314
4-aminobenzenecarbothioic S-acid
CID 18539755
4-aminobenzoic acid;hydrofluoride
CID 159690577
bis(1-(4-aminophenyl)ethanone);yttrium
CID 58212341
1-(4-aminophenyl)-2-(triphenyl-lambda5-phosphanylidene)ethanone
CID 2784128

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-aminophenyl)prop-2-en-1-one?
The IUPAC name of 3-amino-1-(4-aminophenyl)prop-2-en-1-one (CID 70629831) is 3-amino-1-(4-aminophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-amino-1-(4-aminophenyl)prop-2-en-1-one?
The canonical SMILES for 3-amino-1-(4-aminophenyl)prop-2-en-1-one is NC=CC(=O)c1ccc(N)cc1.
What is the InChIKey of 3-amino-1-(4-aminophenyl)prop-2-en-1-one?
The InChIKey is LAWLFKRYEMFTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-6H,10-11H2.
What are the key properties of 3-amino-1-(4-aminophenyl)prop-2-en-1-one?
3-amino-1-(4-aminophenyl)prop-2-en-1-one has a molecular weight of 162.19 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-aminophenyl)prop-2-en-1-one is sourced from PubChem (CID 70629831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).