3-(4-acetyl-2-aminophenyl)prop-2-enal

C11H11NO2 — CID 169459463

IUPAC3-(4-acetyl-2-aminophenyl)prop-2-enal
SMILESCC(=O)c1ccc(C=CC=O)c(N)c1
InChIInChI=1S/C11H11NO2/c1-8(14)10-5-4-9(3-2-6-13)11(12)7-10/h2-7H,12H2,1H3
InChIKeyYAARAFMTOWBSNG-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.68
Rot. Bonds3

About 3-(4-acetyl-2-aminophenyl)prop-2-enal

3-(4-acetyl-2-aminophenyl)prop-2-enal (PubChem CID 169459463) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(4-acetyl-2-aminophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-acetyl-2-aminophenyl)prop-2-enal
PubChem CID169459463
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-(4-acetyl-2-aminophenyl)prop-2-enal
SMILESCC(=O)c1ccc(C=CC=O)c(N)c1
InChIInChI=1S/C11H11NO2/c1-8(14)10-5-4-9(3-2-6-13)11(12)7-10/h2-7H,12H2,1H3
InChIKeyYAARAFMTOWBSNG-UHFFFAOYSA-N
XLogP1.68
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
1-(4-amino-3-ethenylphenyl)ethanone
CID 71501022
3-(2-amino-4,5-difluorophenyl)prop-2-enal
CID 169459121
2-(4-acetyl-2-aminophenyl)acetic acid
CID 23106782
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
CID 169459511
(4-acetyl-2-aminophenyl)-acetyloxymercury
CID 139889865
1-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]ethanone
CID 143306088
1-(7-aminodibenzo-p-dioxin-2-yl)ethanone
CID 159455740
2,5-diacetylbenzaldehyde
CID 143109306
1-[4-(3-aminoprop-1-enyl)-3-chlorophenyl]ethanone
CID 169463817

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-aminophenyl)prop-2-enal?
The IUPAC name of 3-(4-acetyl-2-aminophenyl)prop-2-enal (CID 169459463) is 3-(4-acetyl-2-aminophenyl)prop-2-enal.
What is the SMILES notation for 3-(4-acetyl-2-aminophenyl)prop-2-enal?
The canonical SMILES for 3-(4-acetyl-2-aminophenyl)prop-2-enal is CC(=O)c1ccc(C=CC=O)c(N)c1.
What is the InChIKey of 3-(4-acetyl-2-aminophenyl)prop-2-enal?
The InChIKey is YAARAFMTOWBSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(14)10-5-4-9(3-2-6-13)11(12)7-10/h2-7H,12H2,1H3.
What are the key properties of 3-(4-acetyl-2-aminophenyl)prop-2-enal?
3-(4-acetyl-2-aminophenyl)prop-2-enal has a molecular weight of 189.21 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-aminophenyl)prop-2-enal is sourced from PubChem (CID 169459463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).