(E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one

C14H18ClNO — CID 162454060

IUPAC(E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one
SMILESC/C(=C\Nc1ccc(Cl)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C14H18ClNO/c1-10(13(17)14(2,3)4)9-16-12-7-5-11(15)6-8-12/h5-9,16H,1-4H3/b10-9+
InChIKeyXCTIVBXSFNRWNU-MDZDMXLPSA-N
MW251.76 g/mol
LogP4.27
Rot. Bonds3

About (E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one

(E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one (PubChem CID 162454060) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one
PubChem CID162454060
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one
SMILESC/C(=C\Nc1ccc(Cl)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C14H18ClNO/c1-10(13(17)14(2,3)4)9-16-12-7-5-11(15)6-8-12/h5-9,16H,1-4H3/b10-9+
InChIKeyXCTIVBXSFNRWNU-MDZDMXLPSA-N
XLogP4.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.27
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

2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
(E)-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 780393
1-(4-chlorophenyl)-3-(2-methylprop-1-enyl)urea
CID 108909875
(E)-1-anilino-2-methylpent-1-en-3-one
CID 102121591
(Z)-2-chloro-3-(4-chloroanilino)prop-2-enenitrile
CID 102248601
N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide
CID 57455416
(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
N-[2-(4-chloroanilino)ethyl]-2,2-dimethylpropanamide
CID 102485027
N-[4-(4-chloroanilino)phenyl]acetamide
CID 71397904
2,2,2-tribromo-N-(4-chlorophenyl)acetamide
CID 10916515
acetic acid;(4-chlorophenyl)hydrazine
CID 172727373

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one (CID 162454060) is (E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one is C/C(=C\Nc1ccc(Cl)cc1)C(=O)C(C)(C)C.
What is the InChIKey of (E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one?
The InChIKey is XCTIVBXSFNRWNU-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10(13(17)14(2,3)4)9-16-12-7-5-11(15)6-8-12/h5-9,16H,1-4H3/b10-9+.
What are the key properties of (E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one?
(E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one has a molecular weight of 251.76 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloroanilino)-2,4,4-trimethylpent-1-en-3-one is sourced from PubChem (CID 162454060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).