1,3-bis(3,4-diaminophenyl)prop-2-en-1-one

C15H16N4O — CID 130286820

IUPAC1,3-bis(3,4-diaminophenyl)prop-2-en-1-one
SMILESNc1ccc(C=CC(=O)c2ccc(N)c(N)c2)cc1N
InChIInChI=1S/C15H16N4O/c16-11-4-1-9(7-13(11)18)2-6-15(20)10-3-5-12(17)14(19)8-10/h1-8H,16-19H2
InChIKeyTXNFOQFTGYZANQ-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.91
Rot. Bonds3

About 1,3-bis(3,4-diaminophenyl)prop-2-en-1-one

1,3-bis(3,4-diaminophenyl)prop-2-en-1-one (PubChem CID 130286820) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 1,3-bis(3,4-diaminophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1,3-bis(3,4-diaminophenyl)prop-2-en-1-one
PubChem CID130286820
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name1,3-bis(3,4-diaminophenyl)prop-2-en-1-one
SMILESNc1ccc(C=CC(=O)c2ccc(N)c(N)c2)cc1N
InChIInChI=1S/C15H16N4O/c16-11-4-1-9(7-13(11)18)2-6-15(20)10-3-5-12(17)14(19)8-10/h1-8H,16-19H2
InChIKeyTXNFOQFTGYZANQ-UHFFFAOYSA-N
XLogP1.91
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-bis(3,4-diaminophenyl)prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 12051019
3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 57146886
(E)-3-[2-amino-5-(2-phenylethenyl)phenyl]-1-phenylprop-2-en-1-one
CID 175973141
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
(E)-1-(3-aminophenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 155817920
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
(E)-2-(3,4-diaminophenyl)ethenol
CID 171484326
(E)-3-[3-[(E)-3-(3-aminophenyl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 88915064
1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57365100
2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid
CID 169079970
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,4-diaminophenyl)prop-2-en-1-one?
The IUPAC name of 1,3-bis(3,4-diaminophenyl)prop-2-en-1-one (CID 130286820) is 1,3-bis(3,4-diaminophenyl)prop-2-en-1-one.
What is the SMILES notation for 1,3-bis(3,4-diaminophenyl)prop-2-en-1-one?
The canonical SMILES for 1,3-bis(3,4-diaminophenyl)prop-2-en-1-one is Nc1ccc(C=CC(=O)c2ccc(N)c(N)c2)cc1N.
What is the InChIKey of 1,3-bis(3,4-diaminophenyl)prop-2-en-1-one?
The InChIKey is TXNFOQFTGYZANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c16-11-4-1-9(7-13(11)18)2-6-15(20)10-3-5-12(17)14(19)8-10/h1-8H,16-19H2.
What are the key properties of 1,3-bis(3,4-diaminophenyl)prop-2-en-1-one?
1,3-bis(3,4-diaminophenyl)prop-2-en-1-one has a molecular weight of 268.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,4-diaminophenyl)prop-2-en-1-one is sourced from PubChem (CID 130286820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).