(E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one

C13H16ClNO — CID 14711664

IUPAC(E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1Cl)NC(C)C
InChIInChI=1S/C13H16ClNO/c1-9(2)15-10(3)8-13(16)11-6-4-5-7-12(11)14/h4-9,15H,1-3H3/b10-8+
InChIKeyKTACJGZIIVBYST-CSKARUKUSA-N
MW237.73 g/mol
LogP3.42
Rot. Bonds4

About (E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one

(E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one (PubChem CID 14711664) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one
PubChem CID14711664
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1Cl)NC(C)C
InChIInChI=1S/C13H16ClNO/c1-9(2)15-10(3)8-13(16)11-6-4-5-7-12(11)14/h4-9,15H,1-3H3/b10-8+
InChIKeyKTACJGZIIVBYST-CSKARUKUSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide
CID 98510073
1-(2-hydroxyphenyl)-3-methylbut-2-en-1-one
CID 15261544
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
(E)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one
CID 6240831
2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide
CID 132967837
(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one
CID 4228683
1-(2-chlorophenyl)-2-hydroxypropan-1-one
CID 11830112
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
3-chloro-1-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 142678332

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one (CID 14711664) is (E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one is C/C(=C\C(=O)c1ccccc1Cl)NC(C)C.
What is the InChIKey of (E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one?
The InChIKey is KTACJGZIIVBYST-CSKARUKUSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-9(2)15-10(3)8-13(16)11-6-4-5-7-12(11)14/h4-9,15H,1-3H3/b10-8+.
What are the key properties of (E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one?
(E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one has a molecular weight of 237.73 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one is sourced from PubChem (CID 14711664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).