1-(3-aminophenyl)-3-methylbut-2-en-1-one

C11H13NO — CID 59174685

IUPAC1-(3-aminophenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cccc(N)c1
InChIInChI=1S/C11H13NO/c1-8(2)6-11(13)9-4-3-5-10(12)7-9/h3-7H,12H2,1-2H3
InChIKeyWSWFDNFMBUOQDM-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.42
Rot. Bonds2

About 1-(3-aminophenyl)-3-methylbut-2-en-1-one

1-(3-aminophenyl)-3-methylbut-2-en-1-one (PubChem CID 59174685) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-methylbut-2-en-1-one
PubChem CID59174685
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-(3-aminophenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cccc(N)c1
InChIInChI=1S/C11H13NO/c1-8(2)6-11(13)9-4-3-5-10(12)7-9/h3-7H,12H2,1-2H3
InChIKeyWSWFDNFMBUOQDM-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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-[3-[(E)-3-(3-aminophenyl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
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3-[1-(3-aminophenyl)-2,2-diphenylethenyl]aniline
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[3-(3-aminobenzoyl)phenyl]-(3-aminophenyl)methanone;hydrochloride
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1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432
(E)-1-(3-aminophenyl)-3-(3-chlorophenyl)prop-2-en-1-one
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CID 17817
cesium 3-aminobenzoate
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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3-aminophenyl)-3-methylbut-2-en-1-one (CID 59174685) is 1-(3-aminophenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3-aminophenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3-aminophenyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-methylbut-2-en-1-one?
The InChIKey is WSWFDNFMBUOQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8(2)6-11(13)9-4-3-5-10(12)7-9/h3-7H,12H2,1-2H3.
What are the key properties of 1-(3-aminophenyl)-3-methylbut-2-en-1-one?
1-(3-aminophenyl)-3-methylbut-2-en-1-one has a molecular weight of 175.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 59174685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).