3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one

C16H15NO — CID 57146886

IUPAC3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
SMILESCc1ccc(C=CC(=O)c2ccccc2)cc1N
InChIInChI=1S/C16H15NO/c1-12-7-8-13(11-15(12)17)9-10-16(18)14-5-3-2-4-6-14/h2-11H,17H2,1H3
InChIKeyFHEZMPBSJWLSSD-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.47
Rot. Bonds3

About 3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one

3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one (PubChem CID 57146886) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
PubChem CID57146886
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
SMILESCc1ccc(C=CC(=O)c2ccccc2)cc1N
InChIInChI=1S/C16H15NO/c1-12-7-8-13(11-15(12)17)9-10-16(18)14-5-3-2-4-6-14/h2-11H,17H2,1H3
InChIKeyFHEZMPBSJWLSSD-UHFFFAOYSA-N
XLogP3.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-3-[2-amino-5-(2-phenylethenyl)phenyl]-1-phenylprop-2-en-1-one
CID 175973141
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one;(E)-4-phenylbut-3-en-2-one
CID 161243705
(E)-3-(3-amino-4-methylphenyl)-N-ethyl-N-phenylprop-2-enamide
CID 39380514
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
1,3-bis(3,4-diaminophenyl)prop-2-en-1-one
CID 130286820
3-[9-methyl-7-(3-oxo-3-phenylprop-1-enyl)carbazol-2-yl]-1-phenylprop-2-en-1-one
CID 71397195
(E)-3-(3-bromo-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 24827798
(E)-3-[3,4-bis(hydroxymethyl)phenyl]-1-phenylprop-2-en-1-one
CID 170661280
3-(3-bromo-4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 57247841

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one (CID 57146886) is 3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one is Cc1ccc(C=CC(=O)c2ccccc2)cc1N.
What is the InChIKey of 3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is FHEZMPBSJWLSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-12-7-8-13(11-15(12)17)9-10-16(18)14-5-3-2-4-6-14/h2-11H,17H2,1H3.
What are the key properties of 3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one?
3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 237.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 57146886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).