(E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one

C13H16ClNO — CID 171978697

IUPAC(E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCC(C)(C)N/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO/c1-13(2,3)15-9-8-12(16)10-4-6-11(14)7-5-10/h4-9,15H,1-3H3/b9-8+
InChIKeyUOGXCNFCYMSFBM-CMDGGOBGSA-N
MW237.73 g/mol
LogP3.42
Rot. Bonds3

About (E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one

(E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 171978697) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one
PubChem CID171978697
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCC(C)(C)N/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO/c1-13(2,3)15-9-8-12(16)10-4-6-11(14)7-5-10/h4-9,15H,1-3H3/b9-8+
InChIKeyUOGXCNFCYMSFBM-CMDGGOBGSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 3713067
(E)-1-(4-chlorophenyl)-4-methylpent-2-en-1-one
CID 12881546
1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 71412264
(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
CID 13067056
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
CID 39346468
(E)-1-(4-chlorophenyl)-3-(2-propan-2-ylanilino)prop-2-en-1-one
CID 2253002
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
CID 6138689

Frequently Asked Questions

What is the IUPAC name of (E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one (CID 171978697) is (E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one is CC(C)(C)N/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is UOGXCNFCYMSFBM-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-13(2,3)15-9-8-12(16)10-4-6-11(14)7-5-10/h4-9,15H,1-3H3/b9-8+.
What are the key properties of (E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one?
(E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 237.73 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 171978697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).