(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one

C11H13NO — CID 155030375

IUPAC(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(N)c(C)c1
InChIInChI=1S/C11H13NO/c1-8-7-10(4-3-9(2)13)5-6-11(8)12/h3-7H,12H2,1-2H3/b4-3+
InChIKeyGDMBLLFZFULTPO-ONEGZZNKSA-N
MW175.23 g/mol
LogP2.18
Rot. Bonds2

About (E)-4-(4-amino-3-methylphenyl)but-3-en-2-one

(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one (PubChem CID 155030375) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (E)-4-(4-amino-3-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one
PubChem CID155030375
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(N)c(C)c1
InChIInChI=1S/C11H13NO/c1-8-7-10(4-3-9(2)13)5-6-11(8)12/h3-7H,12H2,1-2H3/b4-3+
InChIKeyGDMBLLFZFULTPO-ONEGZZNKSA-N
XLogP2.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.18
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

ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 39349426
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
4-amino-3-methylbenzaldehyde;3,4-dimethylbenzaldehyde
CID 161093718
(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enehydrazide
CID 154724082
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
2-methyl-4-[(E)-2-(2-methylphenyl)ethenyl]aniline
CID 137498181
(E)-4-(3,5-dibromophenyl)but-3-en-2-one
CID 102304854
[3-[(E)-2-(4-amino-3-methylphenyl)ethenyl]phenyl]methanol
CID 171107503
3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 57146886
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-amino-3-methylphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-amino-3-methylphenyl)but-3-en-2-one (CID 155030375) is (E)-4-(4-amino-3-methylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-amino-3-methylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-amino-3-methylphenyl)but-3-en-2-one is CC(=O)/C=C/c1ccc(N)c(C)c1.
What is the InChIKey of (E)-4-(4-amino-3-methylphenyl)but-3-en-2-one?
The InChIKey is GDMBLLFZFULTPO-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-7-10(4-3-9(2)13)5-6-11(8)12/h3-7H,12H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(4-amino-3-methylphenyl)but-3-en-2-one?
(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one has a molecular weight of 175.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-3-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 155030375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).