(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one

C19H21NO — CID 139030211

IUPAC(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/Nc2ccccc2)cc1
InChIInChI=1S/C19H21NO/c1-19(2,3)16-11-9-15(10-12-16)18(21)13-14-20-17-7-5-4-6-8-17/h4-14,20H,1-3H3/b14-13+
InChIKeyGBRCZFHBJNCIFH-BUHFOSPRSA-N
MW279.38 g/mol
LogP4.79
Rot. Bonds4

About (E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one

(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one (PubChem CID 139030211) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is (E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
PubChem CID139030211
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/Nc2ccccc2)cc1
InChIInChI=1S/C19H21NO/c1-19(2,3)16-11-9-15(10-12-16)18(21)13-14-20-17-7-5-4-6-8-17/h4-14,20H,1-3H3/b14-13+
InChIKeyGBRCZFHBJNCIFH-BUHFOSPRSA-N
XLogP4.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.79
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-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212
(E)-3-anilino-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346527
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one
CID 126187883
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
ethane;(Z)-3-(3-hydroxyanilino)-1-phenylprop-2-en-1-one
CID 145409740
4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one (CID 139030211) is (E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one is CC(C)(C)c1ccc(C(=O)/C=C/Nc2ccccc2)cc1.
What is the InChIKey of (E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one?
The InChIKey is GBRCZFHBJNCIFH-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H21NO/c1-19(2,3)16-11-9-15(10-12-16)18(21)13-14-20-17-7-5-4-6-8-17/h4-14,20H,1-3H3/b14-13+.
What are the key properties of (E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one?
(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one has a molecular weight of 279.38 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one is sourced from PubChem (CID 139030211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).